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PUBCHEM-ZINC05767050

 MMsINC code: MMs03379958
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C(=C)C1CC2C(CC1)(CCC=C2C)C
InChI:   InChI=1/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.21376  SlogP: 3.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241759  Sterimol/B1: 2.03057  Sterimol/B2: 3.51815  Sterimol/B3: 4.44654
  Sterimol/B4: 7.30195  Sterimol/L: 12.3995 
 
 Surface and Volume Properties
  Accessible surface: 441.315  Positive charged surface: 301.506  Negative charged surface: 139.809  Volume: 246.375
  Hydrophobic surface: 305.099  Hydrophilic surface: 136.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03379959
PUBCHEM-ZINC05767050