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NCID-ZINC00153096

 MMsINC code: MMs02213551
Type: Neutral
Formula: C9H7BrO
SMILES:   Br\C(=C\c1ccccc1)\C=O
InChI:   InChI=1/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -3.05589  SlogP: 2.7302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053092  Sterimol/B1: 2.58933  Sterimol/B2: 2.60695  Sterimol/B3: 3.3587
  Sterimol/B4: 4.38953  Sterimol/L: 11.3909 
 
 Surface and Volume Properties
  Accessible surface: 355.967  Positive charged surface: 141.891  Negative charged surface: 214.076  Volume: 165.5
  Hydrophobic surface: 305.128  Hydrophilic surface: 50.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.