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PUBCHEM-ZINC05276351

 MMsINC code: MMs03230374
Type: Neutral
Formula: C20H30O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CO
InChI:   InChI=1/C20H30O3/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,21,23H,3-10,12H2,1-2H3/t15-,16+,17-,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.26153  SlogP: 3.2417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160572  Sterimol/B1: 2.0729  Sterimol/B2: 3.29762  Sterimol/B3: 5.2851
  Sterimol/B4: 5.96595  Sterimol/L: 14.6393 
 
 Surface and Volume Properties
  Accessible surface: 508.875  Positive charged surface: 362.042  Negative charged surface: 146.833  Volume: 319.375
  Hydrophobic surface: 353.991  Hydrophilic surface: 154.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.