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PUBCHEM-ZINC02006404

 MMsINC code: MMs02846542
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(CC(CC)C)C
InChI:   InChI=1/C8H16O2/c1-4-6(2)5-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190497  Sterimol/B1: 2.3579  Sterimol/B2: 3.03274  Sterimol/B3: 3.43575
  Sterimol/B4: 5.09558  Sterimol/L: 10.5778 
 
 Surface and Volume Properties
  Accessible surface: 355.622  Positive charged surface: 226.574  Negative charged surface: 129.048  Volume: 158.375
  Hydrophobic surface: 215.939  Hydrophilic surface: 139.683
 
 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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MMs02846541
PUBCHEM-ZINC02006404