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PUBCHEM-ZINC02046447

 MMsINC code: MMs02865013
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(C(C)C)CC(=O)[O-]
InChI:   InChI=1/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=34.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.09917  SlogP: -1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185936  Sterimol/B1: 3.12336  Sterimol/B2: 3.51153  Sterimol/B3: 3.78674
  Sterimol/B4: 4.51544  Sterimol/L: 10.3114 
 
 Surface and Volume Properties
  Accessible surface: 332.973  Positive charged surface: 165.476  Negative charged surface: 167.497  Volume: 146.125
  Hydrophobic surface: 137.314  Hydrophilic surface: 195.659
 
 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:


MMs02865012
PUBCHEM-ZINC02046447