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PUBCHEM-ZINC06031110

 MMsINC code: MMs03503639
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C(=C)C1C2C(CCC(=C2)C)C(CC1)C
InChI:   InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.21376  SlogP: 3.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282947  Sterimol/B1: 2.36067  Sterimol/B2: 2.42128  Sterimol/B3: 4.88535
  Sterimol/B4: 7.97769  Sterimol/L: 11.0034 
 
 Surface and Volume Properties
  Accessible surface: 439.994  Positive charged surface: 304.403  Negative charged surface: 135.591  Volume: 242.875
  Hydrophobic surface: 309.964  Hydrophilic surface: 130.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03503640
PUBCHEM-ZINC06031110