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CHEMBRIDGE-ZINC02903503

 MMsINC code: MMs00739765
Type: Ionized
Formula: C15H25BrNO+
SMILES:   Brc1ccc(OCCCCC[NH2+]CCCC)cc1
InChI:   InChI=1/C15H24BrNO/c1-2-3-11-17-12-5-4-6-13-18-15-9-7-14(16)8-10-15/h7-10,17H,2-6,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.275 g/mol  logS: -3.91771  SlogP: 3.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123441  Sterimol/B1: 2.38182  Sterimol/B2: 2.38916  Sterimol/B3: 3.50712
  Sterimol/B4: 4.22725  Sterimol/L: 22.7203 
 
 Surface and Volume Properties
  Accessible surface: 610.35  Positive charged surface: 408.266  Negative charged surface: 202.083  Volume: 303.625
  Hydrophobic surface: 551.11  Hydrophilic surface: 59.24
 
 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:


MMs00739764
CHEMBRIDGE-ZINC02903503