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PUBCHEM-ZINC02857503

 MMsINC code: MMs02941949
Type: Neutral
Formula: C13H15F3N2O4
SMILES:   FC(F)(F)c1cc(NC(=O)CC(NCCO)C(O)=O)ccc1
InChI:   InChI=1/C13H15F3N2O4/c14-13(15,16)8-2-1-3-9(6-8)18-11(20)7-10(12(21)22)17-4-5-19/h1-3,6,10,17,19H,4-5,7H2,(H,18,20)(H,21,22)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.267 g/mol  logS: -2.08568  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404062  Sterimol/B1: 2.7815  Sterimol/B2: 3.10179  Sterimol/B3: 3.21829
  Sterimol/B4: 6.72993  Sterimol/L: 13.6606 
 
 Surface and Volume Properties
  Accessible surface: 518.798  Positive charged surface: 299.267  Negative charged surface: 219.532  Volume: 264.625
  Hydrophobic surface: 251.942  Hydrophilic surface: 266.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.