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ENAMINE-ZINC03182550

 MMsINC code: MMs01298160
Type: Neutral
Formula: C10H8ClF3N2O
SMILES:   Cl\C(=C/Nc1nccc(c1)C)\C(=O)C(F)(F)F
InChI:   InChI=1/C10H8ClF3N2O/c1-6-2-3-15-8(4-6)16-5-7(11)9(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5-

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Potential Energy
Epot(MMFF94)=76.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.634 g/mol  logS: -3.22612  SlogP: 3.54232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015426  Sterimol/B1: 2.16421  Sterimol/B2: 2.56226  Sterimol/B3: 2.69764
  Sterimol/B4: 6.11642  Sterimol/L: 13.3312 
 
 Surface and Volume Properties
  Accessible surface: 433.62  Positive charged surface: 172.968  Negative charged surface: 260.652  Volume: 203.625
  Hydrophobic surface: 258.672  Hydrophilic surface: 174.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01298161
ENAMINE-ZINC03182550