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AURORAFEINCHEMIE-ZINC03944956

 MMsINC code: MMs00458129
Type: Ionized
Formula: C10H6NO4-
SMILES:   OC1=CC(=O)Nc2c1cccc2C(=O)[O-]
InChI:   InChI=1/C10H7NO4/c12-7-4-8(13)11-9-5(7)2-1-3-6(9)10(14)15/h1-4H,(H,14,15)(H2,11,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.161 g/mol  logS: -2.11912  SlogP: -0.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29731e-08  Sterimol/B1: 2.09719  Sterimol/B2: 2.09773  Sterimol/B3: 2.4533
  Sterimol/B4: 6.74776  Sterimol/L: 10.6775 
 
 Surface and Volume Properties
  Accessible surface: 357.082  Positive charged surface: 167.558  Negative charged surface: 189.524  Volume: 171.375
  Hydrophobic surface: 171.403  Hydrophilic surface: 185.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00458128
AURORAFEINCHEMIE-ZINC03944956