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KEYORGANICS-ZINC04092333

 MMsINC code: MMs02122550
Type: Neutral
Formula: C12H16F3NO2
SMILES:   FC(F)(F)C(O)CNC(Cc1ccccc1)CO
InChI:   InChI=1/C12H16F3NO2/c13-12(14,15)11(18)7-16-10(8-17)6-9-4-2-1-3-5-9/h1-5,10-11,16-18H,6-8H2/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.259 g/mol  logS: -1.86476  SlogP: 1.52267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167383  Sterimol/B1: 2.56315  Sterimol/B2: 3.33462  Sterimol/B3: 3.5767
  Sterimol/B4: 7.21927  Sterimol/L: 11.864 
 
 Surface and Volume Properties
  Accessible surface: 463.074  Positive charged surface: 258.613  Negative charged surface: 204.461  Volume: 233.25
  Hydrophobic surface: 277.715  Hydrophilic surface: 185.359
 
 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


MMs02122551
KEYORGANICS-ZINC04092333