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NCID-ZINC01620984

 MMsINC code: MMs02268943
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(C(CC(=O)[O-])C)C
InChI:   InChI=1/C7H12O4/c1-4(3-6(8)9)5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=30.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.78572  SlogP: -1.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187703  Sterimol/B1: 2.15993  Sterimol/B2: 2.74546  Sterimol/B3: 3.39477
  Sterimol/B4: 5.95342  Sterimol/L: 10.29 
 
 Surface and Volume Properties
  Accessible surface: 330.631  Positive charged surface: 161.483  Negative charged surface: 169.148  Volume: 146.5
  Hydrophobic surface: 133.294  Hydrophilic surface: 197.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02268942
NCID-ZINC01620984