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CHEMBRIDGE-ZINC02984112

 MMsINC code: MMs00745385
Type: Neutral
Formula: C18H21BrO3
SMILES:   Brc1ccc(OCCCCOc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C18H21BrO3/c1-2-20-16-9-11-18(12-10-16)22-14-4-3-13-21-17-7-5-15(19)6-8-17/h5-12H,2-4,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.267 g/mol  logS: -5.1515  SlogP: 5.0858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00703822  Sterimol/B1: 2.37463  Sterimol/B2: 2.37961  Sterimol/B3: 3.08831
  Sterimol/B4: 5.8711  Sterimol/L: 22.9373 
 
 Surface and Volume Properties
  Accessible surface: 647.66  Positive charged surface: 377.128  Negative charged surface: 270.532  Volume: 328.5
  Hydrophobic surface: 604.38  Hydrophilic surface: 43.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.