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PUBCHEM-ZINC05248506

 MMsINC code: MMs03227833
Type: Neutral
Formula: C14H18ClF3N2O2
SMILES:   Clc1cc(cnc1OCC(O)CN1CCCCC1)C(F)(F)F
InChI:   InChI=1/C14H18ClF3N2O2/c15-12-6-10(14(16,17)18)7-19-13(12)22-9-11(21)8-20-4-2-1-3-5-20/h6-7,11,21H,1-5,8-9H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.757 g/mol  logS: -2.72872  SlogP: 3.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409436  Sterimol/B1: 3.44277  Sterimol/B2: 3.5454  Sterimol/B3: 3.97055
  Sterimol/B4: 4.68169  Sterimol/L: 17.6436 
 
 Surface and Volume Properties
  Accessible surface: 561.893  Positive charged surface: 331.592  Negative charged surface: 230.301  Volume: 284.75
  Hydrophobic surface: 400.821  Hydrophilic surface: 161.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03227834
PUBCHEM-ZINC05248506