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PUBCHEM-ZINC02006033

 MMsINC code: MMs02846267
Type: Neutral
Formula: C13H17F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)CC(NCC(=O)NC)C
InChI:   InChI=1/C13H17F3N2O/c1-9(18-8-12(19)17-2)6-10-4-3-5-11(7-10)13(14,15)16/h3-5,7,9,18H,6,8H2,1-2H3,(H,17,19)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.286 g/mol  logS: -2.74318  SlogP: 2.28347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145238  Sterimol/B1: 2.18426  Sterimol/B2: 3.91735  Sterimol/B3: 4.03267
  Sterimol/B4: 7.65286  Sterimol/L: 14.0273 
 
 Surface and Volume Properties
  Accessible surface: 504.679  Positive charged surface: 300.036  Negative charged surface: 204.642  Volume: 250.5
  Hydrophobic surface: 315.011  Hydrophilic surface: 189.668
 
 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


MMs02846268
PUBCHEM-ZINC02006033