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PUBCHEM-ZINC02036243

 MMsINC code: MMs02861259
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(C(C(=O)[O-])C)(C)C
InChI:   InChI=1/C7H12O4/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)/p-2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.47227  SlogP: -1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.520158  Sterimol/B1: 3.10758  Sterimol/B2: 3.70327  Sterimol/B3: 3.98361
  Sterimol/B4: 4.77643  Sterimol/L: 8.31722 
 
 Surface and Volume Properties
  Accessible surface: 315.998  Positive charged surface: 156.027  Negative charged surface: 159.971  Volume: 146.25
  Hydrophobic surface: 131.115  Hydrophilic surface: 184.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02861258
PUBCHEM-ZINC02036243