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PUBCHEM-ZINC03617599

 MMsINC code: MMs03023542
Type: Neutral
Formula: C13H18F3NO
SMILES:   FC(F)(F)c1cc(ccc1)CC(NCCCO)C
InChI:   InChI=1/C13H18F3NO/c1-10(17-6-3-7-18)8-11-4-2-5-12(9-11)13(14,15)16/h2,4-5,9-10,17-18H,3,6-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.287 g/mol  logS: -2.56984  SlogP: 2.91987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159489  Sterimol/B1: 2.20806  Sterimol/B2: 3.80733  Sterimol/B3: 4.28088
  Sterimol/B4: 7.4143  Sterimol/L: 13.5433 
 
 Surface and Volume Properties
  Accessible surface: 491.515  Positive charged surface: 286.407  Negative charged surface: 205.108  Volume: 242
  Hydrophobic surface: 302.077  Hydrophilic surface: 189.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03023543
PUBCHEM-ZINC03617599