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PUBCHEM-ZINC05956038

 MMsINC code: MMs03459448
Type: Neutral
Formula: C17H13BrO3
SMILES:   Brc1cc(ccc1O)C(=O)c1c2c(oc1CC)cccc2
InChI:   InChI=1/C17H13BrO3/c1-2-14-16(11-5-3-4-6-15(11)21-14)17(20)10-7-8-13(19)12(18)9-10/h3-9,19H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.192 g/mol  logS: -6.14662  SlogP: 4.69427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170348  Sterimol/B1: 2.38096  Sterimol/B2: 3.88877  Sterimol/B3: 5.29231
  Sterimol/B4: 8.67318  Sterimol/L: 13.5537 
 
 Surface and Volume Properties
  Accessible surface: 529.562  Positive charged surface: 255.523  Negative charged surface: 271.698  Volume: 287
  Hydrophobic surface: 427.591  Hydrophilic surface: 101.971
 
 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.