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CHEMBRIDGE-ZINC04916095

 MMsINC code: MMs00811400
Type: Neutral
Formula: C16H13Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1C/C(=N/OC(=O)c1cc(Cl)c(cc1)C)/N
InChI:   InChI=1/C16H13Cl3N2O2/c1-9-2-3-11(6-13(9)18)16(22)23-21-15(20)7-10-4-5-12(17)8-14(10)19/h2-6,8H,7H2,1H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.651 g/mol  logS: -6.35304  SlogP: 4.62689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05019  Sterimol/B1: 3.54578  Sterimol/B2: 4.75142  Sterimol/B3: 5.51423
  Sterimol/B4: 5.66399  Sterimol/L: 15.6272 
 
 Surface and Volume Properties
  Accessible surface: 587.672  Positive charged surface: 255.051  Negative charged surface: 332.621  Volume: 312.125
  Hydrophobic surface: 494.646  Hydrophilic surface: 93.026
 
 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.