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PUBCHEM-ZINC06482272

 MMsINC code: MMs03758620
Type: Neutral
Formula: C13H14F3NO5
SMILES:   FC(F)(F)C(NC(Oc1ccccc1)=O)C(O)CC(OC)=O
InChI:   InChI=1/C13H14F3NO5/c1-21-10(19)7-9(18)11(13(14,15)16)17-12(20)22-8-5-3-2-4-6-8/h2-6,9,11,18H,7H2,1H3,(H,17,20)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.251 g/mol  logS: -2.7428  SlogP: 2.0498  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518963  Sterimol/B1: 2.54253  Sterimol/B2: 2.91512  Sterimol/B3: 3.35027
  Sterimol/B4: 6.99131  Sterimol/L: 16.4692 
 
 Surface and Volume Properties
  Accessible surface: 536.249  Positive charged surface: 297.744  Negative charged surface: 238.505  Volume: 259.625
  Hydrophobic surface: 341.031  Hydrophilic surface: 195.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.