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PUBCHEM-ZINC06273065

 MMsINC code: MMs03651911
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])/C(=C/CC(C)C)/CCC
InChI:   InChI=1/C10H18O2/c1-4-5-9(10(11)12)7-6-8(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1/b9-7-

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Potential Energy
Epot(MMFF94)=12.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -3.26651  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981495  Sterimol/B1: 2.83511  Sterimol/B2: 2.89467  Sterimol/B3: 3.56595
  Sterimol/B4: 5.65862  Sterimol/L: 12.3487 
 
 Surface and Volume Properties
  Accessible surface: 409.377  Positive charged surface: 264.997  Negative charged surface: 144.38  Volume: 190.5
  Hydrophobic surface: 269.502  Hydrophilic surface: 139.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03651910
PUBCHEM-ZINC06273065