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NCID-ZINC04995199

 MMsINC code: MMs02426014
Type: Neutral
Formula: C15H24O2
SMILES:   OC12CC(CCC1(CCC(=O)C2C)C)C(C)=C
InChI:   InChI=1/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -2.59128  SlogP: 3.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317766  Sterimol/B1: 2.12027  Sterimol/B2: 3.19752  Sterimol/B3: 4.32714
  Sterimol/B4: 7.23116  Sterimol/L: 11.2435 
 
 Surface and Volume Properties
  Accessible surface: 422.316  Positive charged surface: 288.581  Negative charged surface: 133.735  Volume: 246.25
  Hydrophobic surface: 330.076  Hydrophilic surface: 92.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.