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CHEMBRIDGE-ZINC03000372

 MMsINC code: MMs00749310
Type: Neutral
Formula: C14H20BrNO3
SMILES:   Brc1cc(OCCOCCN2CCOCC2)ccc1
InChI:   InChI=1/C14H20BrNO3/c15-13-2-1-3-14(12-13)19-11-10-18-9-6-16-4-7-17-8-5-16/h1-3,12H,4-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.222 g/mol  logS: -2.85766  SlogP: 2.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126683  Sterimol/B1: 2.64454  Sterimol/B2: 3.60491  Sterimol/B3: 5.44625
  Sterimol/B4: 6.28173  Sterimol/L: 14.8388 
 
 Surface and Volume Properties
  Accessible surface: 566.695  Positive charged surface: 387.564  Negative charged surface: 179.131  Volume: 287.375
  Hydrophobic surface: 543.992  Hydrophilic surface: 22.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00749311
CHEMBRIDGE-ZINC03000372