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CHEMBRIDGE-ZINC01773423

 MMsINC code: MMs00696214
Type: Neutral
Formula: C18H17ClF3NO2
SMILES:   Clc1ccc(cc1NC(=O)CCCOc1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C18H17ClF3NO2/c1-12-4-7-14(8-5-12)25-10-2-3-17(24)23-16-11-13(18(20,21)22)6-9-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.786 g/mol  logS: -5.78014  SlogP: 5.77642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119018  Sterimol/B1: 2.56467  Sterimol/B2: 2.97193  Sterimol/B3: 4.66162
  Sterimol/B4: 5.36867  Sterimol/L: 19.7243 
 
 Surface and Volume Properties
  Accessible surface: 633.708  Positive charged surface: 301.714  Negative charged surface: 331.994  Volume: 320.125
  Hydrophobic surface: 488.435  Hydrophilic surface: 145.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.