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PUBCHEM-ZINC05167157

 MMsINC code: MMs03219420
Type: Neutral
Formula: C18H30O2
SMILES:   OCCC1CC2C(C3CCC(C(=O)C)C3(CC2)C)CC1
InChI:   InChI=1/C18H30O2/c1-12(20)16-5-6-17-15-4-3-13(8-10-19)11-14(15)7-9-18(16,17)2/h13-17,19H,3-11H2,1-2H3/t13-,14+,15+,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.436 g/mol  logS: -5.26179  SlogP: 3.8166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778107  Sterimol/B1: 3.22818  Sterimol/B2: 3.24068  Sterimol/B3: 3.56584
  Sterimol/B4: 5.64694  Sterimol/L: 16.5455 
 
 Surface and Volume Properties
  Accessible surface: 512.456  Positive charged surface: 389.326  Negative charged surface: 123.13  Volume: 298.875
  Hydrophobic surface: 418.474  Hydrophilic surface: 93.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.