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MICROSOURCE-ZINC03947556

MMsINC code: MMs02188311

Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,18-,19-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=150.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.74688  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164597  Sterimol/B1: 2.62248  Sterimol/B2: 4.02435  Sterimol/B3: 5.06411
  Sterimol/B4: 6.3732  Sterimol/L: 15.451 
 
 Surface and Volume Properties
  Accessible surface: 570.187  Positive charged surface: 407.908  Negative charged surface: 162.279  Volume: 374
  Hydrophobic surface: 354.643  Hydrophilic surface: 215.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.