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PUBCHEM-ZINC00579348

MMsINC code: MMs02709137

Type: Neutral
Formula: C16H14ClNO
SMILES:   Clc1ccccc1\C=C\C(=O)N(C)c1ccccc1
InChI:   InChI=1/C16H14ClNO/c1-18(14-8-3-2-4-9-14)16(19)12-11-13-7-5-6-10-15(13)17/h2-12H,1H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.747 g/mol  logS: -4.48899  SlogP: 4.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377813  Sterimol/B1: 2.06448  Sterimol/B2: 2.69825  Sterimol/B3: 3.92046
  Sterimol/B4: 7.02559  Sterimol/L: 16.4548 
 
 Surface and Volume Properties
  Accessible surface: 505.221  Positive charged surface: 255.376  Negative charged surface: 249.845  Volume: 264.75
  Hydrophobic surface: 476.726  Hydrophilic surface: 28.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.