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PUBCHEM-ZINC05487722

 MMsINC code: MMs03283633
Type: Neutral
Formula: C17H15F3N2O4
SMILES:   FC(F)(F)c1nc2c(n1C1OC(CO)C(O)C1O)cc1c(c2)cccc1
InChI:   InChI=1/C17H15F3N2O4/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/h1-6,12-15,23-25H,7H2/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.311 g/mol  logS: -4.02943  SlogP: 2.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632069  Sterimol/B1: 3.15587  Sterimol/B2: 3.58236  Sterimol/B3: 5.63817
  Sterimol/B4: 6.24662  Sterimol/L: 14.107 
 
 Surface and Volume Properties
  Accessible surface: 524.145  Positive charged surface: 272.344  Negative charged surface: 239.322  Volume: 296
  Hydrophobic surface: 285.934  Hydrophilic surface: 238.211
 
 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


MMs03283634
PUBCHEM-ZINC05487722