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CHEMBRIDGE-ZINC02838979

 MMsINC code: MMs00723757
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1cc(OCCCN2CCCCCC2)ccc1
InChI:   InChI=1/C15H22BrNO/c16-14-7-5-8-15(13-14)18-12-6-11-17-9-3-1-2-4-10-17/h5,7-8,13H,1-4,6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.58123  SlogP: 4.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369065  Sterimol/B1: 2.79966  Sterimol/B2: 2.99583  Sterimol/B3: 3.56312
  Sterimol/B4: 6.21781  Sterimol/L: 16.7287 
 
 Surface and Volume Properties
  Accessible surface: 544.139  Positive charged surface: 344.356  Negative charged surface: 199.783  Volume: 284.25
  Hydrophobic surface: 537.25  Hydrophilic surface: 6.889
 
 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


MMs00723758
CHEMBRIDGE-ZINC02838979