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PUBCHEM-ZINC04565839

 MMsINC code: MMs03135012
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])C1CC(C)C(C)C1C
InChI:   InChI=1/C9H16O2/c1-5-4-8(9(10)11)7(3)6(5)2/h5-8H,4H2,1-3H3,(H,10,11)/p-1/t5-,6+,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=27.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -2.73179  SlogP: 0.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213315  Sterimol/B1: 2.93912  Sterimol/B2: 3.15445  Sterimol/B3: 3.29149
  Sterimol/B4: 5.40362  Sterimol/L: 9.94627 
 
 Surface and Volume Properties
  Accessible surface: 344.956  Positive charged surface: 228.739  Negative charged surface: 116.217  Volume: 164.625
  Hydrophobic surface: 212.813  Hydrophilic surface: 132.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03135011
PUBCHEM-ZINC04565839