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CHEMBRIDGE-ZINC04841761

MMsINC code: MMs00799002

Type: Ionized
Formula: C16H26NO3+
SMILES:   O1CC[NH+](CC1)CCOc1ccc(OCCCC)cc1
InChI:   InChI=1/C16H25NO3/c1-2-3-11-19-15-4-6-16(7-5-15)20-14-10-17-8-12-18-13-9-17/h4-7H,2-3,8-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.69482  SlogP: 1.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459482  Sterimol/B1: 3.18295  Sterimol/B2: 3.75849  Sterimol/B3: 3.87202
  Sterimol/B4: 4.81005  Sterimol/L: 19.0575 
 
 Surface and Volume Properties
  Accessible surface: 580.698  Positive charged surface: 468.302  Negative charged surface: 112.396  Volume: 299.25
  Hydrophobic surface: 519.768  Hydrophilic surface: 60.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs00799001
CHEMBRIDGE-ZINC04841761