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NANOSIN-ZINC04427743

 MMsINC code: MMs02207293
Type: Neutral
Formula: C12H13F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)C(OC)(C)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13F3N2O4/c1-11(2,21-3)10(18)16-7-4-5-9(17(19)20)8(6-7)12(13,14)15/h4-6H,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.24 g/mol  logS: -4.23081  SlogP: 3.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555696  Sterimol/B1: 2.53134  Sterimol/B2: 3.05491  Sterimol/B3: 4.12744
  Sterimol/B4: 5.61641  Sterimol/L: 14.7552 
 
 Surface and Volume Properties
  Accessible surface: 477.909  Positive charged surface: 224.129  Negative charged surface: 253.779  Volume: 241.25
  Hydrophobic surface: 251.144  Hydrophilic surface: 226.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.