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CHEMBRIDGE-ZINC02497108

 MMsINC code: MMs00711567
Type: Neutral
Formula: C14H20BrNO2
SMILES:   Brc1ccccc1OCCCCN1CCOCC1
InChI:   InChI=1/C14H20BrNO2/c15-13-5-1-2-6-14(13)18-10-4-3-7-16-8-11-17-12-9-16/h1-2,5-6H,3-4,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.223 g/mol  logS: -3.11856  SlogP: 2.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291439  Sterimol/B1: 2.53161  Sterimol/B2: 2.7326  Sterimol/B3: 3.62048
  Sterimol/B4: 6.68803  Sterimol/L: 17.0292 
 
 Surface and Volume Properties
  Accessible surface: 542.43  Positive charged surface: 363.375  Negative charged surface: 179.054  Volume: 276.375
  Hydrophobic surface: 525.961  Hydrophilic surface: 16.469
 
 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


MMs00711568
CHEMBRIDGE-ZINC02497108