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PUBCHEM-ZINC06037942

 MMsINC code: MMs03508022
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])CC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=31.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -4.07568  SlogP: 1.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272249  Sterimol/B1: 2.24902  Sterimol/B2: 3.16278  Sterimol/B3: 3.79584
  Sterimol/B4: 6.47831  Sterimol/L: 11.5922 
 
 Surface and Volume Properties
  Accessible surface: 387.871  Positive charged surface: 261.556  Negative charged surface: 126.314  Volume: 201.125
  Hydrophobic surface: 253.867  Hydrophilic surface: 134.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03508021
PUBCHEM-ZINC06037942