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CHEMBRIDGE-ZINC04842400

 MMsINC code: MMs00799709
Type: Ionized
Formula: C17H26NO3+
SMILES:   O1CC[NH+](CC1)CCCCOc1ccccc1OCC=C
InChI:   InChI=1/C17H25NO3/c1-2-12-20-16-7-3-4-8-17(16)21-13-6-5-9-18-10-14-19-15-11-18/h2-4,7-8H,1,5-6,9-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.55039  SlogP: 1.3255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307266  Sterimol/B1: 2.52654  Sterimol/B2: 2.67074  Sterimol/B3: 3.73951
  Sterimol/B4: 9.84196  Sterimol/L: 16.721 
 
 Surface and Volume Properties
  Accessible surface: 614.13  Positive charged surface: 474.998  Negative charged surface: 139.132  Volume: 314.625
  Hydrophobic surface: 513.162  Hydrophilic surface: 100.968
 
 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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Parent related molecule:


MMs00799708
CHEMBRIDGE-ZINC04842400