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CHEMBRIDGE-ZINC03001798

 MMsINC code: MMs00750234
Type: Neutral
Formula: C14H22BrNO3
SMILES:   Brc1cc(OCCOCCNCCCOC)ccc1
InChI:   InChI=1/C14H22BrNO3/c1-17-8-3-6-16-7-9-18-10-11-19-14-5-2-4-13(15)12-14/h2,4-5,12,16H,3,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.238 g/mol  logS: -2.77964  SlogP: 2.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677593  Sterimol/B1: 2.31449  Sterimol/B2: 4.29547  Sterimol/B3: 4.39376
  Sterimol/B4: 7.6025  Sterimol/L: 17.4439 
 
 Surface and Volume Properties
  Accessible surface: 618.63  Positive charged surface: 436.732  Negative charged surface: 181.899  Volume: 297.375
  Hydrophobic surface: 582.49  Hydrophilic surface: 36.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750235
CHEMBRIDGE-ZINC03001798