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NCID-ZINC01716647

 MMsINC code: MMs02342231
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2

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Potential Energy
Epot(MMFF94)=15.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.73247  SlogP: -1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270882  Sterimol/B1: 2.18728  Sterimol/B2: 3.46973  Sterimol/B3: 3.91649
  Sterimol/B4: 4.87889  Sterimol/L: 9.44209 
 
 Surface and Volume Properties
  Accessible surface: 331.781  Positive charged surface: 161.683  Negative charged surface: 170.097  Volume: 145.75
  Hydrophobic surface: 137.583  Hydrophilic surface: 194.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02342230
NCID-ZINC01716647