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CHEMBLOCK-ZINC02176421

 MMsINC code: MMs00529744
Type: Neutral
Formula: C17H17ClF2N2O2
SMILES:   Clc1cc(F)c(F)cc1NC(=O)Nc1ccc(OCCCC)cc1
InChI:   InChI=1/C17H17ClF2N2O2/c1-2-3-8-24-12-6-4-11(5-7-12)21-17(23)22-16-10-15(20)14(19)9-13(16)18/h4-7,9-10H,2-3,8H2,1H3,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.784 g/mol  logS: -5.67088  SlogP: 5.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198317  Sterimol/B1: 2.86047  Sterimol/B2: 3.46346  Sterimol/B3: 3.94907
  Sterimol/B4: 5.0428  Sterimol/L: 20.4552 
 
 Surface and Volume Properties
  Accessible surface: 607.308  Positive charged surface: 333.687  Negative charged surface: 273.622  Volume: 311.125
  Hydrophobic surface: 528.168  Hydrophilic surface: 79.14
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.