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CHEMDIV-ZINC00423633

 MMsINC code: MMs00850497
Type: Neutral
Formula: C18H15ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H15ClN2O3/c1-23-15-8-4-13(5-9-15)17-10-16(21-24-17)18(22)20-11-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.782 g/mol  logS: -5.27803  SlogP: 4.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244405  Sterimol/B1: 3.61617  Sterimol/B2: 3.62051  Sterimol/B3: 3.74487
  Sterimol/B4: 4.71298  Sterimol/L: 21.5239 
 
 Surface and Volume Properties
  Accessible surface: 612.038  Positive charged surface: 326.984  Negative charged surface: 285.054  Volume: 314.5
  Hydrophobic surface: 513.854  Hydrophilic surface: 98.184
 
 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.