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PUBCHEM-ZINC05385276

MMsINC code: MMs03254429

Type: Neutral
Formula: C25H36O5
SMILES:   O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)CC=O
InChI:   InChI=1/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16-,17-,18-,19+,21-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -5.00782  SlogP: 3.9684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138053  Sterimol/B1: 3.33337  Sterimol/B2: 3.8552  Sterimol/B3: 5.08724
  Sterimol/B4: 7.09488  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 615.651  Positive charged surface: 423.716  Negative charged surface: 191.936  Volume: 409
  Hydrophobic surface: 410.216  Hydrophilic surface: 205.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03254431
PUBCHEM-ZINC05385276


MMs03254433
PUBCHEM-ZINC05385276


MMs03254432
PUBCHEM-ZINC05385276


MMs03254430
PUBCHEM-ZINC05385276