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PUBCHEM-ZINC05632214

 MMsINC code: MMs03329913
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(C)C1CC(CCC(=O)[O-])C1(C)C
InChI:   InChI=1/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=24.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -1.99831  SlogP: 0.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158573  Sterimol/B1: 2.73089  Sterimol/B2: 3.29668  Sterimol/B3: 3.68055
  Sterimol/B4: 5.12882  Sterimol/L: 13.1131 
 
 Surface and Volume Properties
  Accessible surface: 415.596  Positive charged surface: 209.516  Negative charged surface: 154.167  Volume: 206.375
  Hydrophobic surface: 258.68  Hydrophilic surface: 156.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03329912
PUBCHEM-ZINC05632214