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ASINEX-ZINC00810972

 MMsINC code: MMs00175372
Type: Neutral
Formula: C10H7NO4
SMILES:   o1nc(cc1-c1ccccc1O)C(O)=O
InChI:   InChI=1/C10H7NO4/c12-8-4-2-1-3-6(8)9-5-7(10(13)14)11-15-9/h1-5,12H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.169 g/mol  logS: -2.18678  SlogP: 1.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319712  Sterimol/B1: 2.47637  Sterimol/B2: 2.82535  Sterimol/B3: 2.96821
  Sterimol/B4: 5.58563  Sterimol/L: 13.552 
 
 Surface and Volume Properties
  Accessible surface: 392.754  Positive charged surface: 201.47  Negative charged surface: 191.284  Volume: 176.5
  Hydrophobic surface: 209.335  Hydrophilic surface: 183.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00175373
ASINEX-ZINC00810972