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KEYORGANICS-ZINC02597327

 MMsINC code: MMs02111199
Type: Neutral
Formula: C15H18F3NO4
SMILES:   FC(F)(F)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.306 g/mol  logS: -3.52377  SlogP: 4.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130703  Sterimol/B1: 2.7265  Sterimol/B2: 3.35668  Sterimol/B3: 3.9239
  Sterimol/B4: 9.46888  Sterimol/L: 14.0761 
 
 Surface and Volume Properties
  Accessible surface: 561.166  Positive charged surface: 295.689  Negative charged surface: 265.477  Volume: 286.125
  Hydrophobic surface: 282.984  Hydrophilic surface: 278.182
 
 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


MMs02111200
KEYORGANICS-ZINC02597327