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NANOSIN-ZINC04588246

 MMsINC code: MMs02207958
Type: Neutral
Formula: C21H18F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)\C=C/1\N=C(OC\1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H18F3NO2/c1-20(2,3)15-9-7-14(8-10-15)18-25-17(19(26)27-18)12-13-5-4-6-16(11-13)21(22,23)24/h4-12H,1-3H3/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.374 g/mol  logS: -8.13314  SlogP: 5.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235702  Sterimol/B1: 2.40274  Sterimol/B2: 4.3788  Sterimol/B3: 4.83999
  Sterimol/B4: 6.54314  Sterimol/L: 17.8375 
 
 Surface and Volume Properties
  Accessible surface: 611.109  Positive charged surface: 286.067  Negative charged surface: 325.043  Volume: 337.125
  Hydrophobic surface: 377.798  Hydrophilic surface: 233.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.