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CHEMBRIDGE-ZINC02901325

 MMsINC code: MMs00739093
Type: Neutral
Formula: C16H26BrNO
SMILES:   Brc1ccc(OCCCCCCNCCCC)cc1
InChI:   InChI=1/C16H26BrNO/c1-2-3-12-18-13-6-4-5-7-14-19-16-10-8-15(17)9-11-16/h8-11,18H,2-7,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.294 g/mol  logS: -4.14387  SlogP: 4.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111772  Sterimol/B1: 2.38798  Sterimol/B2: 2.44057  Sterimol/B3: 3.41851
  Sterimol/B4: 4.45875  Sterimol/L: 23.5405 
 
 Surface and Volume Properties
  Accessible surface: 639.275  Positive charged surface: 422.258  Negative charged surface: 217.016  Volume: 317
  Hydrophobic surface: 590.436  Hydrophilic surface: 48.839
 
 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: 0
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Ions/Tautomers related molecules


MMs00739094
CHEMBRIDGE-ZINC02901325