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IBS-ZINC04862991

 MMsINC code: MMs01902584
Type: Neutral
Formula: C17H11BrO3
SMILES:   Brc1cc(C(=O)\C=C\c2oc3c(c2)cccc3)c(O)cc1
InChI:   InChI=1/C17H11BrO3/c18-12-5-7-15(19)14(10-12)16(20)8-6-13-9-11-3-1-2-4-17(11)21-13/h1-10,19H/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.176 g/mol  logS: -6.2902  SlogP: 4.797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00114316  Sterimol/B1: 2.17951  Sterimol/B2: 2.20612  Sterimol/B3: 4.48203
  Sterimol/B4: 5.70223  Sterimol/L: 16.7023 
 
 Surface and Volume Properties
  Accessible surface: 544.056  Positive charged surface: 237.358  Negative charged surface: 301.134  Volume: 280.125
  Hydrophobic surface: 466.59  Hydrophilic surface: 77.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.