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ACROSORGANICS-ZINC02032650

 MMsINC code: MMs00012493
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])CC(CCC(=O)[O-])C
InChI:   InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3525 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: 0.118325  Sterimol/B1: 2.19237  Sterimol/B2: 2.57265  Sterimol/B3: 3.70101
  Sterimol/B4: 4.86559  Sterimol/L: 12.0924 
 
 Surface and Volume Properties
  Accessible surface: 343.615  Positive charged surface: 178.644  Negative charged surface: 164.971  Volume: 146.25
  Hydrophobic surface: 138.798  Hydrophilic surface: 204.817
 
 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:


MMs00012492
ACROSORGANICS-ZINC02032650