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CHEMBRIDGE-ZINC02839818

 MMsINC code: MMs00724129
Type: Neutral
Formula: C16H24BrNO
SMILES:   Brc1cc(OCCCCN2CCCCCC2)ccc1
InChI:   InChI=1/C16H24BrNO/c17-15-8-7-9-16(14-15)19-13-6-5-12-18-10-3-1-2-4-11-18/h7-9,14H,1-6,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.278 g/mol  logS: -3.783  SlogP: 4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330536  Sterimol/B1: 3.22691  Sterimol/B2: 3.29919  Sterimol/B3: 3.4122
  Sterimol/B4: 6.09742  Sterimol/L: 17.403 
 
 Surface and Volume Properties
  Accessible surface: 574.28  Positive charged surface: 370.048  Negative charged surface: 204.232  Volume: 302
  Hydrophobic surface: 567.267  Hydrophilic surface: 7.0129999999999
 
 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


MMs00724130
CHEMBRIDGE-ZINC02839818