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ENAMINE-ZINC03563849

MMsINC code: MMs01510335

Type: Neutral
Formula: C17H16ClNO3
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2)C(=O)C)ccc1C
InChI:   InChI=1/C17H16ClNO3/c1-11-3-6-14(9-16(11)18)19-17(21)10-22-15-7-4-13(5-8-15)12(2)20/h3-9H,10H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.772 g/mol  logS: -4.63872  SlogP: 3.86852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115103  Sterimol/B1: 2.78171  Sterimol/B2: 3.12186  Sterimol/B3: 3.77962
  Sterimol/B4: 4.77163  Sterimol/L: 19.2918 
 
 Surface and Volume Properties
  Accessible surface: 574.879  Positive charged surface: 303.856  Negative charged surface: 271.022  Volume: 293.75
  Hydrophobic surface: 478.198  Hydrophilic surface: 96.681
 
 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.