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ENAMINE-ZINC05334431

 MMsINC code: MMs01607721
Type: Neutral
Formula: C13H16F3N2O6P
SMILES:   P(OCC)(OCC)(=O)CC(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16F3N2O6P/c1-3-23-25(22,24-4-2)8-12(19)17-9-5-6-11(18(20)21)10(7-9)13(14,15)16/h5-7H,3-4,8H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=63.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.247 g/mol  logS: -4.10901  SlogP: 3.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944482  Sterimol/B1: 1.99211  Sterimol/B2: 3.51557  Sterimol/B3: 4.71294
  Sterimol/B4: 7.67351  Sterimol/L: 16.9495 
 
 Surface and Volume Properties
  Accessible surface: 594.553  Positive charged surface: 297.475  Negative charged surface: 297.078  Volume: 298.125
  Hydrophobic surface: 320.523  Hydrophilic surface: 274.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.