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CHEMBRIDGE-ZINC00314899

 MMsINC code: MMs00607276
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1cc(-c2n[nH]cc2C(=O)c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C17H13ClN2O3/c1-23-12-5-2-10(3-6-12)17(22)14-9-19-20-16(14)13-8-11(18)4-7-15(13)21/h2-9,21H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -4.71163  SlogP: 3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243322  Sterimol/B1: 1.98416  Sterimol/B2: 4.95441  Sterimol/B3: 6.14373
  Sterimol/B4: 6.44335  Sterimol/L: 13.2236 
 
 Surface and Volume Properties
  Accessible surface: 527.352  Positive charged surface: 297.976  Negative charged surface: 229.377  Volume: 289.875
  Hydrophobic surface: 369.059  Hydrophilic surface: 158.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.