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PUBCHEM-ZINC02010965

 MMsINC code: MMs02849113
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(CCCC)(CCC)C
InChI:   InChI=1/C10H20O2/c1-4-6-8-10(3,7-5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=19.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.0356  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106787  Sterimol/B1: 3.0098  Sterimol/B2: 3.3619  Sterimol/B3: 3.87997
  Sterimol/B4: 4.18571  Sterimol/L: 13.61 
 
 Surface and Volume Properties
  Accessible surface: 407.837  Positive charged surface: 279.684  Negative charged surface: 128.153  Volume: 193.75
  Hydrophobic surface: 287.553  Hydrophilic surface: 120.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02849112
PUBCHEM-ZINC02010965