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VITASM-ZINC02505877

 MMsINC code: MMs03951083
Type: Neutral
Formula: C9H7BrO
SMILES:   Brc1ccc(cc1)\C=C\C=O
InChI:   InChI=1/C9H7BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -2.9872  SlogP: 2.6612  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.26398e-07  Sterimol/B1: 2.16513  Sterimol/B2: 2.16687  Sterimol/B3: 2.51621
  Sterimol/B4: 5.16899  Sterimol/L: 13.0097 
 
 Surface and Volume Properties
  Accessible surface: 366.157  Positive charged surface: 143.934  Negative charged surface: 222.223  Volume: 168.375
  Hydrophobic surface: 297.445  Hydrophilic surface: 68.712
 
 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.