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NCID-ZINC04983972

 MMsINC code: MMs02424068
Type: Neutral
Formula: C14H13F3N2O8
SMILES:   FC(F)(F)C(=O)NC1C(O)C(OC1COC(=O)c1ccc([N+](=O)[O-])cc1)O
InChI:   InChI=1/C14H13F3N2O8/c15-14(16,17)13(23)18-9-8(27-12(22)10(9)20)5-26-11(21)6-1-3-7(4-2-6)19(24)25/h1-4,8-10,12,20,22H,5H2,(H,18,23)/t8-,9-,10+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.258 g/mol  logS: -3.57953  SlogP: 0.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662307  Sterimol/B1: 2.46871  Sterimol/B2: 3.96107  Sterimol/B3: 4.7184
  Sterimol/B4: 6.83191  Sterimol/L: 17.6425 
 
 Surface and Volume Properties
  Accessible surface: 597.987  Positive charged surface: 257.995  Negative charged surface: 339.992  Volume: 296
  Hydrophobic surface: 223.712  Hydrophilic surface: 374.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.