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PUBCHEM-ZINC02010964

 MMsINC code: MMs02849111
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-/m1/s1

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Potential Energy
Epot(MMFF94)=19.7392 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: 0.106795  Sterimol/B1: 3.01141  Sterimol/B2: 3.36173  Sterimol/B3: 3.87823
  Sterimol/B4: 4.18454  Sterimol/L: 13.6106 
 
 Surface and Volume Properties
  Accessible surface: 406.468  Positive charged surface: 278.205  Negative charged surface: 128.263  Volume: 193.625
  Hydrophobic surface: 286.351  Hydrophilic surface: 120.117
 
 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:


MMs02849110
PUBCHEM-ZINC02010964