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ACROSORGANICS-ZINC04654615

 MMsINC code: MMs00018419
Type: Ionized
Formula: C6H4O4-2
SMILES:   O=C([O-])\C=C\C=C/C(=O)[O-]
InChI:   InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-

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Potential Energy
Epot(MMFF94)=16.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.094 g/mol  logS: -1.11476  SlogP: -2.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04177e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09762  Sterimol/B3: 2.82557
  Sterimol/B4: 4.01751  Sterimol/L: 11.6435 
 
 Surface and Volume Properties
  Accessible surface: 305.753  Positive charged surface: 109.74  Negative charged surface: 196.013  Volume: 119.5
  Hydrophobic surface: 88.5532  Hydrophilic surface: 217.1998
 
 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:


MMs00018418
ACROSORGANICS-ZINC04654615