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CHEMBLOCK-ZINC00101622

 MMsINC code: MMs00497808
Type: Neutral
Formula: C17H10F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C17H10F3NO2/c18-17(19,20)13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.266 g/mol  logS: -6.11356  SlogP: 4.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00628835  Sterimol/B1: 2.26998  Sterimol/B2: 2.7524  Sterimol/B3: 2.85021
  Sterimol/B4: 8.03559  Sterimol/L: 15.3996 
 
 Surface and Volume Properties
  Accessible surface: 518.519  Positive charged surface: 204.521  Negative charged surface: 313.998  Volume: 268
  Hydrophobic surface: 336.483  Hydrophilic surface: 182.036
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00497809
CHEMBLOCK-ZINC00101622