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CHEMBRIDGE-ZINC03003422

 MMsINC code: MMs00751340
Type: Neutral
Formula: C13H18BrNO2
SMILES:   Brc1cc(OCCCN2CCOCC2)ccc1
InChI:   InChI=1/C13H18BrNO2/c14-12-3-1-4-13(11-12)17-8-2-5-15-6-9-16-10-7-15/h1,3-4,11H,2,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.631 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: 0.0329496  Sterimol/B1: 2.7784  Sterimol/B2: 2.84606  Sterimol/B3: 3.46584
  Sterimol/B4: 6.15927  Sterimol/L: 15.8823 
 
 Surface and Volume Properties
  Accessible surface: 516.492  Positive charged surface: 334.267  Negative charged surface: 182.225  Volume: 259
  Hydrophobic surface: 494.681  Hydrophilic surface: 21.811
 
 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


MMs00751341
CHEMBRIDGE-ZINC03003422