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ENAMINE-ZINC03450737

 MMsINC code: MMs01450316
Type: Neutral
Formula: C18H17Cl3N2O3
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C18H17Cl3N2O3/c19-12-9-14(21)17(10-13(12)20)26-11-18(24)22-15-3-1-2-4-16(15)23-5-7-25-8-6-23/h1-4,9-10H,5-8,11H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.704 g/mol  logS: -5.85345  SlogP: 4.5009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545056  Sterimol/B1: 2.56261  Sterimol/B2: 3.21399  Sterimol/B3: 4.15895
  Sterimol/B4: 8.73145  Sterimol/L: 16.7376 
 
 Surface and Volume Properties
  Accessible surface: 644.766  Positive charged surface: 335.774  Negative charged surface: 308.992  Volume: 349.75
  Hydrophobic surface: 582.375  Hydrophilic surface: 62.391
 
 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.