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NCID-ZINC00641027

 MMsINC code: MMs02217681
Type: Neutral
Formula: C17H18ClN3O4
SMILES:   Clc1cc(NC(=O)Nc2ccc(NC(=O)C)cc2)c(OC)cc1OC
InChI:   InChI=1/C17H18ClN3O4/c1-10(22)19-11-4-6-12(7-5-11)20-17(23)21-14-8-13(18)15(24-2)9-16(14)25-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.801 g/mol  logS: -4.29655  SlogP: 3.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281679  Sterimol/B1: 3.13763  Sterimol/B2: 3.54946  Sterimol/B3: 4.61034
  Sterimol/B4: 6.03949  Sterimol/L: 19.6267 
 
 Surface and Volume Properties
  Accessible surface: 625.206  Positive charged surface: 408.103  Negative charged surface: 217.103  Volume: 323.5
  Hydrophobic surface: 502.606  Hydrophilic surface: 122.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.