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CHEMDIV-ZINC03898924

 MMsINC code: MMs00918187
Type: Neutral
Formula: C14H21BrO6
SMILES:   Brc1cc(OCCOCCO)c(OCCOCCO)cc1
InChI:   InChI=1/C14H21BrO6/c15-12-1-2-13(20-9-7-18-5-3-16)14(11-12)21-10-8-19-6-4-17/h1-2,11,16-17H,3-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.22 g/mol  logS: -2.45623  SlogP: 1.2245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164265  Sterimol/B1: 3.75473  Sterimol/B2: 3.7932  Sterimol/B3: 4.42839
  Sterimol/B4: 10.1647  Sterimol/L: 13.4114 
 
 Surface and Volume Properties
  Accessible surface: 648.196  Positive charged surface: 463.298  Negative charged surface: 184.899  Volume: 308.875
  Hydrophobic surface: 527.099  Hydrophilic surface: 121.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.