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CHEMBRIDGE-ZINC04863041

 MMsINC code: MMs00804646
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)=35.039 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: 0.209742  Sterimol/B1: 2.54621  Sterimol/B2: 4.24297  Sterimol/B3: 4.34754
  Sterimol/B4: 4.47665  Sterimol/L: 11.5617 
 
 Surface and Volume Properties
  Accessible surface: 400.677  Positive charged surface: 227.549  Negative charged surface: 173.128  Volume: 200.5
  Hydrophobic surface: 205.812  Hydrophilic surface: 194.865
 
 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:


MMs00804645
CHEMBRIDGE-ZINC04863041