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CHEMBRIDGE-ZINC00300820

 MMsINC code: MMs00603863
Type: Neutral
Formula: C12H8BrNO
SMILES:   Brc1cc(cnc1)C(=O)c1ccccc1
InChI:   InChI=1/C12H8BrNO/c13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.106 g/mol  logS: -3.28994  SlogP: 3.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306725  Sterimol/B1: 2.72272  Sterimol/B2: 2.89362  Sterimol/B3: 3.2152
  Sterimol/B4: 4.89437  Sterimol/L: 13.6769 
 
 Surface and Volume Properties
  Accessible surface: 424.27  Positive charged surface: 193.396  Negative charged surface: 230.873  Volume: 209.625
  Hydrophobic surface: 370.553  Hydrophilic surface: 53.717
 
 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.