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ENAMINE-ZINC05109008

MMsINC code: MMs01586853

Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1cc(ccc1)C(NC(=O)COc1ccc(cc1)C#N)C
InChI:   InChI=1/C17H15ClN2O2/c1-12(14-3-2-4-15(18)9-14)20-17(21)11-22-16-7-5-13(10-19)6-8-16/h2-9,12H,11H2,1H3,(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -4.78816  SlogP: 3.56338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041663  Sterimol/B1: 2.16836  Sterimol/B2: 2.29018  Sterimol/B3: 4.92234
  Sterimol/B4: 7.35967  Sterimol/L: 18.4121 
 
 Surface and Volume Properties
  Accessible surface: 584.195  Positive charged surface: 290.168  Negative charged surface: 294.026  Volume: 295.5
  Hydrophobic surface: 437.593  Hydrophilic surface: 146.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.