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CHEMSTAR-ZINC00111676

 MMsINC code: MMs01072939
Type: Neutral
Formula: C13H11NO4
SMILES:   O(c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H11NO4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.234 g/mol  logS: -4.0082  SlogP: 3.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726527  Sterimol/B1: 3.08113  Sterimol/B2: 3.60883  Sterimol/B3: 3.65405
  Sterimol/B4: 4.80588  Sterimol/L: 15.3979 
 
 Surface and Volume Properties
  Accessible surface: 450.73  Positive charged surface: 245.535  Negative charged surface: 205.195  Volume: 223
  Hydrophobic surface: 358.829  Hydrophilic surface: 91.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.