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PUBCHEM-ZINC05976315

 MMsINC code: MMs03471789
Type: Neutral
Formula: C25H32O5
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(=O)COC(=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C25H32O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5-6,10,18,20,22H,7-9,11-14H2,1-4H3/t18-,20-,22-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.526 g/mol  logS: -5.09547  SlogP: 4.4695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746096  Sterimol/B1: 2.18501  Sterimol/B2: 2.60863  Sterimol/B3: 5.27629
  Sterimol/B4: 8.38437  Sterimol/L: 20.0037 
 
 Surface and Volume Properties
  Accessible surface: 685.399  Positive charged surface: 449.406  Negative charged surface: 235.993  Volume: 407.125
  Hydrophobic surface: 537.98  Hydrophilic surface: 147.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.