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PUBCHEM-ZINC05141559

 MMsINC code: MMs03213201
Type: Neutral
Formula: C17H16F3NO5
SMILES:   FC(F)(F)c1ccc(Oc2ccc(OC(C(O)CC(O)=O)C)cc2)nc1
InChI:   InChI=1/C17H16F3NO5/c1-10(14(22)8-16(23)24)25-12-3-5-13(6-4-12)26-15-7-2-11(9-21-15)17(18,19)20/h2-7,9-10,14,22H,8H2,1H3,(H,23,24)/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.311 g/mol  logS: -3.33007  SlogP: 3.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540708  Sterimol/B1: 2.02594  Sterimol/B2: 3.57747  Sterimol/B3: 4.06802
  Sterimol/B4: 6.0836  Sterimol/L: 18.8347 
 
 Surface and Volume Properties
  Accessible surface: 603.637  Positive charged surface: 318.122  Negative charged surface: 285.515  Volume: 307.25
  Hydrophobic surface: 337.297  Hydrophilic surface: 266.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03213202
PUBCHEM-ZINC05141559