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PUBCHEM-ZINC03732987

 MMsINC code: MMs03061822
Type: Neutral
Formula: C18H17ClF3N
SMILES:   Clc1ccc(cc1C(F)(F)F)C1NCCC1Cc1ccccc1
InChI:   InChI=1/C18H17ClF3N/c19-16-7-6-13(11-15(16)18(20,21)22)17-14(8-9-23-17)10-12-4-2-1-3-5-12/h1-7,11,14,17,23H,8-10H2/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.788 g/mol  logS: -5.17253  SlogP: 5.65907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189416  Sterimol/B1: 2.71625  Sterimol/B2: 3.83465  Sterimol/B3: 4.22687
  Sterimol/B4: 7.6896  Sterimol/L: 14.1464 
 
 Surface and Volume Properties
  Accessible surface: 536.669  Positive charged surface: 257.809  Negative charged surface: 278.86  Volume: 299.25
  Hydrophobic surface: 423.202  Hydrophilic surface: 113.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03061823
PUBCHEM-ZINC03732987