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PUBCHEM-ZINC06488771

 MMsINC code: MMs03763547
Type: Ionized
Formula: C7H11O4-
SMILES:   O1C(C)C(OC1(C(=O)[O-])C)C
InChI:   InChI=1/C7H12O4/c1-4-5(2)11-7(3,10-4)6(8)9/h4-5H,1-3H3,(H,8,9)/p-1/t4-,5+,7-

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Potential Energy
Epot(MMFF94)=65.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.161 g/mol  logS: -1.31854  SlogP: -0.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250489  Sterimol/B1: 2.40487  Sterimol/B2: 2.58461  Sterimol/B3: 4.15351
  Sterimol/B4: 5.08237  Sterimol/L: 9.31056 
 
 Surface and Volume Properties
  Accessible surface: 331.955  Positive charged surface: 204.649  Negative charged surface: 127.306  Volume: 146.125
  Hydrophobic surface: 180.288  Hydrophilic surface: 151.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03763546
PUBCHEM-ZINC06488771