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CHEMDIV-ZINC06876616

 MMsINC code: MMs01051685
Type: Neutral
Formula: C17H15ClN2O4
SMILES:   Clc1ccc(cc1)CNC(=O)COCc1noc(c1)-c1occc1
InChI:   InChI=1/C17H15ClN2O4/c18-13-5-3-12(4-6-13)9-19-17(21)11-22-10-14-8-16(24-20-14)15-2-1-7-23-15/h1-8H,9-11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.77 g/mol  logS: -4.93774  SlogP: 3.9538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265909  Sterimol/B1: 3.44431  Sterimol/B2: 3.61843  Sterimol/B3: 3.61885
  Sterimol/B4: 6.08933  Sterimol/L: 21.8185 
 
 Surface and Volume Properties
  Accessible surface: 628.591  Positive charged surface: 323.529  Negative charged surface: 305.062  Volume: 309.875
  Hydrophobic surface: 527.163  Hydrophilic surface: 101.428
 
 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.