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ACROSORGANICS-ZINC00057734

 MMsINC code: MMs00003515
Type: Ionized
Formula: C10H5O4-
SMILES:   O1c2c(cccc2)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.146 g/mol  logS: -3.03688  SlogP: -0.1045  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.37899e-08  Sterimol/B1: 2.09732  Sterimol/B2: 2.09747  Sterimol/B3: 4.33638
  Sterimol/B4: 4.38723  Sterimol/L: 11.677 
 
 Surface and Volume Properties
  Accessible surface: 353.598  Positive charged surface: 147.942  Negative charged surface: 205.656  Volume: 162.625
  Hydrophobic surface: 217.084  Hydrophilic surface: 136.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00003514
ACROSORGANICS-ZINC00057734