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PUBCHEM-ZINC06031116

 MMsINC code: MMs03503647
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)=46.4412 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: 0.253051  Sterimol/B1: 3.30111  Sterimol/B2: 4.0433  Sterimol/B3: 4.3426
  Sterimol/B4: 5.99366  Sterimol/L: 11.1446 
 
 Surface and Volume Properties
  Accessible surface: 446.336  Positive charged surface: 312.906  Negative charged surface: 133.43  Volume: 245.75
  Hydrophobic surface: 313.984  Hydrophilic surface: 132.352
 
 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


MMs03503648
PUBCHEM-ZINC06031116