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PUBCHEM-ZINC05167259

 MMsINC code: MMs03219501
Type: Neutral
Formula: C21H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)C(O)C3)C)C(=O)C
InChI:   InChI=1/C21H34O4/c1-12(22)21(25)9-6-16-14-11-18(24)17-10-13(23)4-7-19(17,2)15(14)5-8-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14+,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)=147.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.499 g/mol  logS: -3.33302  SlogP: 2.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175195  Sterimol/B1: 2.64411  Sterimol/B2: 3.99962  Sterimol/B3: 4.27401
  Sterimol/B4: 6.9613  Sterimol/L: 14.4631 
 
 Surface and Volume Properties
  Accessible surface: 529.59  Positive charged surface: 383.577  Negative charged surface: 146.012  Volume: 345.625
  Hydrophobic surface: 365.597  Hydrophilic surface: 163.993
 
 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.