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PUBCHEM-ZINC05167270

 MMsINC code: MMs03219510
Type: Neutral
Formula: C21H32O4
SMILES:   OC1(CC(O)C2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)C
InChI:   InChI=1/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.23768  SlogP: 2.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108142  Sterimol/B1: 2.21772  Sterimol/B2: 3.19549  Sterimol/B3: 3.86135
  Sterimol/B4: 6.44939  Sterimol/L: 15.4269 
 
 Surface and Volume Properties
  Accessible surface: 537.111  Positive charged surface: 382.975  Negative charged surface: 154.136  Volume: 342.5
  Hydrophobic surface: 362.409  Hydrophilic surface: 174.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.