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CHEMDIV-ZINC00423646

 MMsINC code: MMs00850510
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C17H13ClN2O3/c1-22-14-7-5-11(6-8-14)16-10-15(20-23-16)17(21)19-13-4-2-3-12(18)9-13/h2-10H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -5.33399  SlogP: 4.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00905472  Sterimol/B1: 2.47193  Sterimol/B2: 3.35694  Sterimol/B3: 3.98253
  Sterimol/B4: 5.3834  Sterimol/L: 19.5502 
 
 Surface and Volume Properties
  Accessible surface: 573.436  Positive charged surface: 298.458  Negative charged surface: 274.978  Volume: 292.375
  Hydrophobic surface: 486.469  Hydrophilic surface: 86.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.