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CHEMBRIDGE-ZINC01686937

 MMsINC code: MMs00694990
Type: Neutral
Formula: C14H7NO4
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.213 g/mol  logS: -5.36015  SlogP: 2.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861369  Sterimol/B1: 2.35517  Sterimol/B2: 2.42628  Sterimol/B3: 2.70241
  Sterimol/B4: 6.4864  Sterimol/L: 13.5238 
 
 Surface and Volume Properties
  Accessible surface: 420.287  Positive charged surface: 152.637  Negative charged surface: 257.52  Volume: 212.125
  Hydrophobic surface: 251.602  Hydrophilic surface: 168.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.