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CHEMBRIDGE-ZINC04833321

 MMsINC code: MMs00795500
Type: Neutral
Formula: C12H8ClNO5
SMILES:   Clc1cc([N+](=O)[O-])ccc1COC(=O)c1occc1
InChI:   InChI=1/C12H8ClNO5/c13-10-6-9(14(16)17)4-3-8(10)7-19-12(15)11-2-1-5-18-11/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.651 g/mol  logS: -4.8106  SlogP: 3.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423974  Sterimol/B1: 2.37151  Sterimol/B2: 2.37861  Sterimol/B3: 3.68018
  Sterimol/B4: 5.91532  Sterimol/L: 15.9997 
 
 Surface and Volume Properties
  Accessible surface: 478.082  Positive charged surface: 174.235  Negative charged surface: 303.847  Volume: 229.25
  Hydrophobic surface: 344.368  Hydrophilic surface: 133.714
 
 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.