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KEYORGANICS-ZINC04085614

 MMsINC code: MMs02121646
Type: Neutral
Formula: C13H14F3NO3
SMILES:   FC(F)(F)C(=O)NC(CC(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C13H14F3NO3/c1-2-8-3-5-9(6-4-8)10(7-11(18)19)17-12(20)13(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,20)(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.253 g/mol  logS: -3.4809  SlogP: 2.95867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103732  Sterimol/B1: 3.00966  Sterimol/B2: 3.73036  Sterimol/B3: 3.78106
  Sterimol/B4: 7.39197  Sterimol/L: 14.0165 
 
 Surface and Volume Properties
  Accessible surface: 490.993  Positive charged surface: 240.456  Negative charged surface: 250.537  Volume: 244.75
  Hydrophobic surface: 236.625  Hydrophilic surface: 254.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02121647
KEYORGANICS-ZINC04085614