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CHEMDIV-ZINC01504639

 MMsINC code: MMs00866710
Type: Neutral
Formula: C12H7NO4
SMILES:   O1C=C(C(=O)c2c1cc(O)cc2)c1nocc1
InChI:   InChI=1/C12H7NO4/c14-7-1-2-8-11(5-7)16-6-9(12(8)15)10-3-4-17-13-10/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.191 g/mol  logS: -2.6966  SlogP: 1.9964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00250002  Sterimol/B1: 2.12428  Sterimol/B2: 2.23784  Sterimol/B3: 2.97205
  Sterimol/B4: 4.83894  Sterimol/L: 14.263 
 
 Surface and Volume Properties
  Accessible surface: 400.867  Positive charged surface: 183.604  Negative charged surface: 217.263  Volume: 196.625
  Hydrophobic surface: 290.746  Hydrophilic surface: 110.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.