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PUBCHEM-ZINC01100970

 MMsINC code: MMs02770202
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccc([N+](=O)[O-])cc1C1Nc2c(cc(OC)cc2)C2C1CC=C2
InChI:   InChI=1/C19H17ClN2O3/c1-25-12-6-8-18-15(10-12)13-3-2-4-14(13)19(21-18)16-9-11(22(23)24)5-7-17(16)20/h2-3,5-10,13-14,19,21H,4H2,1H3/t13-,14+,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.19548  SlogP: 5.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689668  Sterimol/B1: 3.42171  Sterimol/B2: 3.4932  Sterimol/B3: 3.76221
  Sterimol/B4: 6.77648  Sterimol/L: 17.5057 
 
 Surface and Volume Properties
  Accessible surface: 554.672  Positive charged surface: 307.563  Negative charged surface: 247.108  Volume: 316.375
  Hydrophobic surface: 418.89  Hydrophilic surface: 135.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.