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NIH-ZINC03003622

 MMsINC code: MMs02525505
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1CC[NH+](CC1)CCCCOc1cc(OCC)ccc1
InChI:   InChI=1/C16H25NO3/c1-2-19-15-6-5-7-16(14-15)20-11-4-3-8-17-9-12-18-13-10-17/h5-7,14H,2-4,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.38137  SlogP: 1.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198253  Sterimol/B1: 2.25634  Sterimol/B2: 3.09217  Sterimol/B3: 3.33769
  Sterimol/B4: 6.23402  Sterimol/L: 20.3493 
 
 Surface and Volume Properties
  Accessible surface: 593.878  Positive charged surface: 476.713  Negative charged surface: 117.165  Volume: 300.25
  Hydrophobic surface: 523.416  Hydrophilic surface: 70.462
 
 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:


MMs02525504
NIH-ZINC03003622