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CHEMBRIDGE-ZINC03001753

 MMsINC code: MMs00750185
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1cc(OCCCCNCCOC)ccc1
InChI:   InChI=1/C13H20BrNO2/c1-16-10-8-15-7-2-3-9-17-13-6-4-5-12(14)11-13/h4-6,11,15H,2-3,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -2.83877  SlogP: 2.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180062  Sterimol/B1: 2.32389  Sterimol/B2: 3.37012  Sterimol/B3: 4.03775
  Sterimol/B4: 5.24681  Sterimol/L: 18.2641 
 
 Surface and Volume Properties
  Accessible surface: 568.868  Positive charged surface: 386.215  Negative charged surface: 182.653  Volume: 269.875
  Hydrophobic surface: 541.053  Hydrophilic surface: 27.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00750186
CHEMBRIDGE-ZINC03001753