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PUBCHEM-ZINC06037748

 MMsINC code: MMs03507820
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])C=1CCC23C=1CC(CCC2C)C3(C)C
InChI:   InChI=1/C15H22O2/c1-9-4-5-10-8-12-11(13(16)17)6-7-15(9,12)14(10,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=67.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -5.35167  SlogP: 2.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.558813  Sterimol/B1: 2.47819  Sterimol/B2: 3.39329  Sterimol/B3: 5.00417
  Sterimol/B4: 7.2494  Sterimol/L: 10.8354 
 
 Surface and Volume Properties
  Accessible surface: 418.102  Positive charged surface: 286.758  Negative charged surface: 131.344  Volume: 243.875
  Hydrophobic surface: 292.876  Hydrophilic surface: 125.226
 
 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:


MMs03507819
PUBCHEM-ZINC06037748