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ENAMINE-ZINC00036594

 MMsINC code: MMs01222104
Type: Neutral
Formula: C11H8BrNO2
SMILES:   Brc1ccccc1\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C11H8BrNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.094 g/mol  logS: -3.74978  SlogP: 2.52908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237868  Sterimol/B1: 2.54805  Sterimol/B2: 3.08021  Sterimol/B3: 4.16335
  Sterimol/B4: 5.4123  Sterimol/L: 13.5003 
 
 Surface and Volume Properties
  Accessible surface: 430.64  Positive charged surface: 209.524  Negative charged surface: 221.116  Volume: 211.5
  Hydrophobic surface: 331.73  Hydrophilic surface: 98.91
 
 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.