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CHEMBRIDGE-ZINC04863043

 MMsINC code: MMs00804650
Type: Ionized
Formula: C11H14O4-2
SMILES:   O=C([O-])C1CC(=CCC1C(=O)[O-])C(C)C
InChI:   InChI=1/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -1.39542  SlogP: -0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180187  Sterimol/B1: 2.3625  Sterimol/B2: 4.06939  Sterimol/B3: 4.92387
  Sterimol/B4: 4.98085  Sterimol/L: 11.5566 
 
 Surface and Volume Properties
  Accessible surface: 404.503  Positive charged surface: 223.952  Negative charged surface: 180.551  Volume: 200.125
  Hydrophobic surface: 203.697  Hydrophilic surface: 200.806
 
 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:


MMs00804649
CHEMBRIDGE-ZINC04863043