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ENAMINE-ZINC07000243

 MMsINC code: MMs01717875
Type: Neutral
Formula: C17H11BrFNO2
SMILES:   Brc1cc(ccc1F)\C=C/1\N=C(OC\1=O)c1ccccc1C
InChI:   InChI=1/C17H11BrFNO2/c1-10-4-2-3-5-12(10)16-20-15(17(21)22-16)9-11-6-7-14(19)13(18)8-11/h2-9H,1H3/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.182 g/mol  logS: -6.9163  SlogP: 4.24112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889438  Sterimol/B1: 2.16051  Sterimol/B2: 2.75787  Sterimol/B3: 2.91552
  Sterimol/B4: 7.59587  Sterimol/L: 16.299 
 
 Surface and Volume Properties
  Accessible surface: 521.042  Positive charged surface: 220.258  Negative charged surface: 300.784  Volume: 286
  Hydrophobic surface: 444.313  Hydrophilic surface: 76.729
 
 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: no related molecules available.