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CHEMBRIDGE-ZINC03000961

 MMsINC code: MMs00749677
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1cc(OCCCNCCCC)ccc1
InChI:   InChI=1/C13H20BrNO/c1-2-3-8-15-9-5-10-16-13-7-4-6-12(14)11-13/h4,6-7,11,15H,2-3,5,8-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.53856  SlogP: 3.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149312  Sterimol/B1: 2.39341  Sterimol/B2: 2.41494  Sterimol/B3: 3.77792
  Sterimol/B4: 5.54814  Sterimol/L: 18.4212 
 
 Surface and Volume Properties
  Accessible surface: 543.914  Positive charged surface: 337.933  Negative charged surface: 205.981  Volume: 261.125
  Hydrophobic surface: 496.669  Hydrophilic surface: 47.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00749678
CHEMBRIDGE-ZINC03000961