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CHEMBRIDGE-ZINC02494397

 MMsINC code: MMs00711220
Type: Ionized
Formula: C16H25BrNO+
SMILES:   Brc1ccccc1OCCCCC[NH+]1CCCCC1
InChI:   InChI=1/C16H24BrNO/c17-15-9-3-4-10-16(15)19-14-8-2-7-13-18-11-5-1-6-12-18/h3-4,9-10H,1-2,5-8,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.286 g/mol  logS: -3.75861  SlogP: 3.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258352  Sterimol/B1: 2.48381  Sterimol/B2: 3.001  Sterimol/B3: 3.65086
  Sterimol/B4: 6.49018  Sterimol/L: 19.1603 
 
 Surface and Volume Properties
  Accessible surface: 596.592  Positive charged surface: 407.788  Negative charged surface: 188.803  Volume: 311.5
  Hydrophobic surface: 575.253  Hydrophilic surface: 21.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00711219
CHEMBRIDGE-ZINC02494397