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NCID-ZINC01597047

 MMsINC code: MMs02250983
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(CCC(=O)[O-])CC
InChI:   InChI=1/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.78572  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130955  Sterimol/B1: 2.33797  Sterimol/B2: 2.90051  Sterimol/B3: 3.07229
  Sterimol/B4: 5.21963  Sterimol/L: 10.6747 
 
 Surface and Volume Properties
  Accessible surface: 344.693  Positive charged surface: 176.643  Negative charged surface: 168.05  Volume: 145.125
  Hydrophobic surface: 148.966  Hydrophilic surface: 195.727
 
 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:


MMs02250982
NCID-ZINC01597047