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PUBCHEM-ZINC05962507

 MMsINC code: MMs03462762
Type: Neutral
Formula: C15H13F3N2O4
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc([N+](=O)[O-])cc2)C#CCC(C)C
InChI:   InChI=1/C15H13F3N2O4/c1-9(2)4-3-7-14(15(16,17)18)11-8-10(20(22)23)5-6-12(11)19-13(21)24-14/h5-6,8-9H,4H2,1-2H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.273 g/mol  logS: -6.45412  SlogP: 4.69541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922781  Sterimol/B1: 2.97706  Sterimol/B2: 4.39527  Sterimol/B3: 5.25415
  Sterimol/B4: 6.46474  Sterimol/L: 14.2119 
 
 Surface and Volume Properties
  Accessible surface: 528.14  Positive charged surface: 234.609  Negative charged surface: 293.531  Volume: 275.875
  Hydrophobic surface: 235.626  Hydrophilic surface: 292.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.