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ENAMINE-ZINC03449681

MMsINC code: MMs01449635

Type: Neutral
Formula: C16H15Cl2NO2
SMILES:   Clc1cc(cc(Cl)c1O)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C16H15Cl2NO2/c17-13-9-12(10-14(18)15(13)20)16(21)19-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.207 g/mol  logS: -4.66878  SlogP: 4.06157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428466  Sterimol/B1: 3.61234  Sterimol/B2: 3.66334  Sterimol/B3: 4.15424
  Sterimol/B4: 5.51381  Sterimol/L: 17.868 
 
 Surface and Volume Properties
  Accessible surface: 571.031  Positive charged surface: 271.694  Negative charged surface: 299.337  Volume: 293.125
  Hydrophobic surface: 486.938  Hydrophilic surface: 84.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.