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KEYORGANICS-ZINC04092340

 MMsINC code: MMs02122555
Type: Ionized
Formula: C11H13F3NO2-
SMILES:   FC(F)(F)C([O-])C[NH2+]C(C[O-])c1ccccc1
InChI:   InChI=1/C11H12F3NO2/c12-11(13,14)10(17)6-15-9(7-16)8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2/q-2/p+1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.224 g/mol  logS: -1.92194  SlogP: 1.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824699  Sterimol/B1: 3.02343  Sterimol/B2: 3.13835  Sterimol/B3: 3.1393
  Sterimol/B4: 6.5708  Sterimol/L: 12.3716 
 
 Surface and Volume Properties
  Accessible surface: 424.54  Positive charged surface: 182.816  Negative charged surface: 241.724  Volume: 211.875
  Hydrophobic surface: 240.082  Hydrophilic surface: 184.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02122554
KEYORGANICS-ZINC04092340