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NCID-ZINC01707805

 MMsINC code: MMs02335911
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])CC1CCC1CC(=O)[O-]
InChI:   InChI=1/C8H12O4/c9-7(10)3-5-1-2-6(5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/p-2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -1.1989  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15876  Sterimol/B1: 2.12167  Sterimol/B2: 2.99939  Sterimol/B3: 3.09378
  Sterimol/B4: 4.95137  Sterimol/L: 11.3124 
 
 Surface and Volume Properties
  Accessible surface: 352.699  Positive charged surface: 95.0823  Negative charged surface: 147.579  Volume: 154.625
  Hydrophobic surface: 167.951  Hydrophilic surface: 184.748
 
 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:


MMs02335910
NCID-ZINC01707805