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AURORAFEINCHEMIE-ZINC03944956

 MMsINC code: MMs00458128
Type: Neutral
Formula: C10H7NO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.169 g/mol  logS: -1.85867  SlogP: 1.2358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00026673  Sterimol/B1: 2.10215  Sterimol/B2: 2.11856  Sterimol/B3: 2.52661
  Sterimol/B4: 7.29071  Sterimol/L: 11.2299 
 
 Surface and Volume Properties
  Accessible surface: 365.497  Positive charged surface: 200.923  Negative charged surface: 164.574  Volume: 170.5
  Hydrophobic surface: 170.345  Hydrophilic surface: 195.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00458129
AURORAFEINCHEMIE-ZINC03944956