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NCID-ZINC01621444

 MMsINC code: MMs02269376
Type: Neutral
Formula: C8H6ClNO5
SMILES:   Clc1cc(C=O)c([N+](=O)[O-])c(OC)c1O
InChI:   InChI=1/C8H6ClNO5/c1-15-8-6(10(13)14)4(3-11)2-5(9)7(8)12/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.591 g/mol  logS: -2.60394  SlogP: 1.7749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695894  Sterimol/B1: 2.13402  Sterimol/B2: 3.58791  Sterimol/B3: 3.76158
  Sterimol/B4: 6.73111  Sterimol/L: 10.7751 
 
 Surface and Volume Properties
  Accessible surface: 379.055  Positive charged surface: 172.225  Negative charged surface: 206.83  Volume: 177.25
  Hydrophobic surface: 205.136  Hydrophilic surface: 173.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.