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PUBCHEM-ZINC05973573

 MMsINC code: MMs03469157
Type: Neutral
Formula: C12H15ClF3N
SMILES:   Clc1ccc(cc1C(F)(F)F)CNCCCC
InChI:   InChI=1/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-11(13)10(7-9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.706 g/mol  logS: -3.96042  SlogP: 4.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652955  Sterimol/B1: 2.56342  Sterimol/B2: 3.82558  Sterimol/B3: 4.28713
  Sterimol/B4: 4.6714  Sterimol/L: 15.78 
 
 Surface and Volume Properties
  Accessible surface: 485.992  Positive charged surface: 252.449  Negative charged surface: 233.544  Volume: 234.125
  Hydrophobic surface: 346.743  Hydrophilic surface: 139.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03469158
PUBCHEM-ZINC05973573