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ENAMINE-ZINC05693305

 MMsINC code: MMs01634212
Type: Neutral
Formula: C13H15F3N2O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.268 g/mol  logS: -4.10497  SlogP: 3.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158136  Sterimol/B1: 2.65485  Sterimol/B2: 3.31758  Sterimol/B3: 4.45125
  Sterimol/B4: 6.2357  Sterimol/L: 13.1683 
 
 Surface and Volume Properties
  Accessible surface: 476.788  Positive charged surface: 233.092  Negative charged surface: 243.696  Volume: 252
  Hydrophobic surface: 253.658  Hydrophilic surface: 223.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.