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CHEMBRIDGE-ZINC02494416

 MMsINC code: MMs00711223
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1ccc(OCCCN(CC)CC)cc1
InChI:   InChI=1/C13H20BrNO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.27973  SlogP: 3.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454988  Sterimol/B1: 2.26699  Sterimol/B2: 2.47289  Sterimol/B3: 4.15424
  Sterimol/B4: 6.34071  Sterimol/L: 16.6243 
 
 Surface and Volume Properties
  Accessible surface: 522.727  Positive charged surface: 314.9  Negative charged surface: 207.827  Volume: 261.75
  Hydrophobic surface: 472.273  Hydrophilic surface: 50.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00711224
CHEMBRIDGE-ZINC02494416