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PUBCHEM-ZINC06037630

 MMsINC code: MMs03507687
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])C(=C)C1CCC(C2C(C1)=C(CC2)C)C
InChI:   InChI=1/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/p-1/t9-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -4.28939  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239155  Sterimol/B1: 2.27182  Sterimol/B2: 3.07553  Sterimol/B3: 5.47723
  Sterimol/B4: 6.68747  Sterimol/L: 11.7326 
 
 Surface and Volume Properties
  Accessible surface: 453.266  Positive charged surface: 295.054  Negative charged surface: 158.212  Volume: 250.375
  Hydrophobic surface: 325.636  Hydrophilic surface: 127.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03507686
PUBCHEM-ZINC06037630