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ENAMINE-ZINC03325606

 MMsINC code: MMs01372940
Type: Neutral
Formula: C15H19F3N3O3+
SMILES:   Fc1c(F)c(F)ccc1NC(=O)C[NH+]1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H18F3N3O3/c1-2-24-15(23)21-7-5-20(6-8-21)9-12(22)19-11-4-3-10(16)13(17)14(11)18/h3-4H,2,5-9H2,1H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.329 g/mol  logS: -2.96486  SlogP: 0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577136  Sterimol/B1: 1.97032  Sterimol/B2: 3.47996  Sterimol/B3: 4.26375
  Sterimol/B4: 7.19116  Sterimol/L: 18.5135 
 
 Surface and Volume Properties
  Accessible surface: 586.383  Positive charged surface: 390.886  Negative charged surface: 195.497  Volume: 302.125
  Hydrophobic surface: 470.791  Hydrophilic surface: 115.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01372941
ENAMINE-ZINC03325606