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PUBCHEM-ZINC02835518

 MMsINC code: MMs02933928
Type: Neutral
Formula: C18H17BrClNO6
SMILES:   Brc1cc(Cl)c(OCC(=O)Nc2cc(OC)c(OC)cc2C(OC)=O)cc1
InChI:   InChI=1/C18H17BrClNO6/c1-24-15-7-11(18(23)26-3)13(8-16(15)25-2)21-17(22)9-27-14-5-4-10(19)6-12(14)20/h4-8H,9H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.692 g/mol  logS: -5.73886  SlogP: 3.9238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233552  Sterimol/B1: 3.22744  Sterimol/B2: 3.46305  Sterimol/B3: 5.95997
  Sterimol/B4: 7.21042  Sterimol/L: 19.987 
 
 Surface and Volume Properties
  Accessible surface: 689.583  Positive charged surface: 416.771  Negative charged surface: 272.812  Volume: 361.75
  Hydrophobic surface: 604.959  Hydrophilic surface: 84.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.