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PUBCHEM-ZINC06380479

 MMsINC code: MMs03694406
Type: Neutral
Formula: C11H13ClF3N
SMILES:   Clc1ccc(cc1C(F)(F)F)CNCCC
InChI:   InChI=1/C11H13ClF3N/c1-2-5-16-7-8-3-4-10(12)9(6-8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.679 g/mol  logS: -3.4452  SlogP: 4.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636991  Sterimol/B1: 2.76886  Sterimol/B2: 3.55882  Sterimol/B3: 3.93685
  Sterimol/B4: 4.69102  Sterimol/L: 14.4682 
 
 Surface and Volume Properties
  Accessible surface: 454.06  Positive charged surface: 225.226  Negative charged surface: 228.834  Volume: 218.125
  Hydrophobic surface: 313.87  Hydrophilic surface: 140.19
 
 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


MMs03694407
PUBCHEM-ZINC06380479