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CHEMBRIDGE-ZINC04673269

 MMsINC code: MMs00775809
Type: Neutral
Formula: C15H14F3NO3
SMILES:   FC(F)(F)c1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1
InChI:   InChI=1/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-5,8,11-12H,6-7H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.275 g/mol  logS: -2.57082  SlogP: 3.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118837  Sterimol/B1: 2.48385  Sterimol/B2: 2.62228  Sterimol/B3: 5.39485
  Sterimol/B4: 6.24406  Sterimol/L: 14.1401 
 
 Surface and Volume Properties
  Accessible surface: 503.909  Positive charged surface: 253.685  Negative charged surface: 250.225  Volume: 261.875
  Hydrophobic surface: 270.564  Hydrophilic surface: 233.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00775810
CHEMBRIDGE-ZINC04673269