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CHEMBRIDGE-ZINC04770285

 MMsINC code: MMs00786351
Type: Neutral
Formula: C13H11BrO4
SMILES:   Brc1ccc(cc1)\C=C(\C(=C/C(O)=O)\C)/C(O)=O
InChI:   InChI=1/C13H11BrO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b8-6+,11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.131 g/mol  logS: -3.79214  SlogP: 2.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200662  Sterimol/B1: 2.21385  Sterimol/B2: 4.51118  Sterimol/B3: 5.03525
  Sterimol/B4: 5.80629  Sterimol/L: 13.1965 
 
 Surface and Volume Properties
  Accessible surface: 469.909  Positive charged surface: 213.883  Negative charged surface: 256.026  Volume: 245.375
  Hydrophobic surface: 294.253  Hydrophilic surface: 175.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00786352
CHEMBRIDGE-ZINC04770285