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ACROSORGANICS-ZINC03848696

 MMsINC code: MMs00015263
Type: Ionized
Formula: C8H10O4-2
SMILES:   O=C([O-])C1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/p-2/t5-,6-

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Potential Energy
Epot(MMFF94)=27.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: -0.572  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149315  Sterimol/B1: 2.38169  Sterimol/B2: 2.76698  Sterimol/B3: 3.10924
  Sterimol/B4: 4.8996  Sterimol/L: 10.7443 
 
 Surface and Volume Properties
  Accessible surface: 334.326  Positive charged surface: 187.756  Negative charged surface: 146.571  Volume: 153.875
  Hydrophobic surface: 165.632  Hydrophilic surface: 168.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00015262
ACROSORGANICS-ZINC03848696