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CHEMBLOCK-ZINC00061677

 MMsINC code: MMs00492201
Type: Neutral
Formula: C15H13ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\N=C\c1ccc(O)cc1OC
InChI:   InChI=1/C15H13ClN2O3/c1-21-14-8-13(19)7-4-11(14)9-17-18-15(20)10-2-5-12(16)6-3-10/h2-9,19H,1H3,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.733 g/mol  logS: -3.96087  SlogP: 2.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037752  Sterimol/B1: 2.21451  Sterimol/B2: 2.37046  Sterimol/B3: 2.37861
  Sterimol/B4: 7.23838  Sterimol/L: 18.3124 
 
 Surface and Volume Properties
  Accessible surface: 542.594  Positive charged surface: 312.467  Negative charged surface: 230.128  Volume: 274.5
  Hydrophobic surface: 423.176  Hydrophilic surface: 119.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00492202
CHEMBLOCK-ZINC00061677