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MDPI-ZINC03846752

 MMsINC code: MMs02180257
Type: Neutral
Formula: C17H14Br2O3
SMILES:   Brc1cc(Br)cc(C(c2oc(cc2)C)c2oc(cc2)C)c1O
InChI:   InChI=1/C17H14Br2O3/c1-9-3-5-14(21-9)16(15-6-4-10(2)22-15)12-7-11(18)8-13(19)17(12)20/h3-8,16,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.104 g/mol  logS: -6.77902  SlogP: 5.90024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46206  Sterimol/B1: 2.33951  Sterimol/B2: 5.07736  Sterimol/B3: 5.40788
  Sterimol/B4: 9.0195  Sterimol/L: 13.4883 
 
 Surface and Volume Properties
  Accessible surface: 598.97  Positive charged surface: 250.073  Negative charged surface: 348.897  Volume: 320.625
  Hydrophobic surface: 566.452  Hydrophilic surface: 32.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.