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ASINEX-ZINC02966613

 MMsINC code: MMs00282352
Type: Neutral
Formula: C12H16ClNO2
SMILES:   Clc1cc(NC(=O)C(CC)C)c(OC)cc1
InChI:   InChI=1/C12H16ClNO2/c1-4-8(2)12(15)14-10-7-9(13)5-6-11(10)16-3/h5-8H,4H2,1-3H3,(H,14,15)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.718 g/mol  logS: -3.29776  SlogP: 3.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648011  Sterimol/B1: 2.43662  Sterimol/B2: 4.16093  Sterimol/B3: 4.79021
  Sterimol/B4: 6.36968  Sterimol/L: 13.267 
 
 Surface and Volume Properties
  Accessible surface: 469.082  Positive charged surface: 291.743  Negative charged surface: 177.339  Volume: 232
  Hydrophobic surface: 391.177  Hydrophilic surface: 77.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.