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CHEMBRIDGE-ZINC03106081

 MMsINC code: MMs00752357
Type: Neutral
Formula: C13H18BrNO2
SMILES:   Brc1ccc(OCCCN2CCOCC2)cc1
InChI:   InChI=1/C13H18BrNO2/c14-12-2-4-13(5-3-12)17-9-1-6-15-7-10-16-11-8-15/h2-5H,1,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.196 g/mol  logS: -2.91679  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031896  Sterimol/B1: 2.48482  Sterimol/B2: 2.59334  Sterimol/B3: 3.63705
  Sterimol/B4: 5.05295  Sterimol/L: 17.3451 
 
 Surface and Volume Properties
  Accessible surface: 515.586  Positive charged surface: 335.592  Negative charged surface: 179.994  Volume: 261
  Hydrophobic surface: 493.744  Hydrophilic surface: 21.842
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00752358
CHEMBRIDGE-ZINC03106081