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PUBCHEM-ZINC05487722

 MMsINC code: MMs03283634
Type: Ionized
Formula: C17H14F3N2O4-
SMILES:   FC(F)(F)c1nc2c(n1C1OC(CO)C(O)C1[O-])cc1c(c2)cccc1
InChI:   InChI=1/C17H14F3N2O4/c18-17(19,20)16-21-10-5-8-3-1-2-4-9(8)6-11(10)22(16)15-14(25)13(24)12(7-23)26-15/h1-6,12-15,23-24H,7H2/q-1/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.303 g/mol  logS: -4.10095  SlogP: 2.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103663  Sterimol/B1: 3.60311  Sterimol/B2: 4.21859  Sterimol/B3: 4.48416
  Sterimol/B4: 7.30998  Sterimol/L: 14.0545 
 
 Surface and Volume Properties
  Accessible surface: 534.387  Positive charged surface: 245.266  Negative charged surface: 279.639  Volume: 295.75
  Hydrophobic surface: 312.201  Hydrophilic surface: 222.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03283633
PUBCHEM-ZINC05487722