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NCID-ZINC01569439

 MMsINC code: MMs02230091
Type: Neutral
Formula: C11H9BrO2
SMILES:   Brc1ccc(cc1)\C=C/1\CCOC\1=O
InChI:   InChI=1/C11H9BrO2/c12-10-3-1-8(2-4-10)7-9-5-6-14-11(9)13/h1-4,7H,5-6H2/b9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.095 g/mol  logS: -3.40317  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429832  Sterimol/B1: 2.53082  Sterimol/B2: 2.73642  Sterimol/B3: 2.9683
  Sterimol/B4: 5.21528  Sterimol/L: 13.3706 
 
 Surface and Volume Properties
  Accessible surface: 406.648  Positive charged surface: 197.846  Negative charged surface: 208.802  Volume: 199.375
  Hydrophobic surface: 356.774  Hydrophilic surface: 49.874
 
 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.