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CHEMBLOCK-ZINC02025336

 MMsINC code: MMs00529224
Type: Neutral
Formula: C10H8F3NO2
SMILES:   FC(F)(F)/C(/N)=C/C(=O)c1ccccc1O
InChI:   InChI=1/C10H8F3NO2/c11-10(12,13)9(14)5-8(16)6-3-1-2-4-7(6)15/h1-5,15H,14H2/b9-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.173 g/mol  logS: -2.67356  SlogP: 2.3997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183511  Sterimol/B1: 2.52056  Sterimol/B2: 2.53481  Sterimol/B3: 2.7429
  Sterimol/B4: 5.80645  Sterimol/L: 12.3246 
 
 Surface and Volume Properties
  Accessible surface: 394.425  Positive charged surface: 171.121  Negative charged surface: 223.304  Volume: 181.75
  Hydrophobic surface: 180.614  Hydrophilic surface: 213.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00529225
CHEMBLOCK-ZINC02025336