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ENAMINE-ZINC04218816

 MMsINC code: MMs01535853
Type: Neutral
Formula: C13H19N2O3+
SMILES:   O1CCCOc2c1cc(cc2)/C(=N\O)/CCC[NH3+]
InChI:   InChI=1/C13H18N2O3/c14-6-1-3-11(15-16)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,16H,1-3,6-8,14H2/p+1/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -1.70704  SlogP: 1.0483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345094  Sterimol/B1: 2.72073  Sterimol/B2: 2.99157  Sterimol/B3: 3.23038
  Sterimol/B4: 6.16196  Sterimol/L: 15.632 
 
 Surface and Volume Properties
  Accessible surface: 495.595  Positive charged surface: 389.698  Negative charged surface: 105.897  Volume: 247
  Hydrophobic surface: 324.948  Hydrophilic surface: 170.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01535854
ENAMINE-ZINC04218816