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PUBCHEM-ZINC02981136

 MMsINC code: MMs02973366
Type: Ionized
Formula: C13H23N2O3+
SMILES:   O(CCOCC[NH2+]CCN)c1ccc(OC)cc1
InChI:   InChI=1/C13H22N2O3/c1-16-12-2-4-13(5-3-12)18-11-10-17-9-8-15-7-6-14/h2-5,15H,6-11,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.06219  SlogP: -0.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748693  Sterimol/B1: 2.8567  Sterimol/B2: 4.13047  Sterimol/B3: 4.53649
  Sterimol/B4: 6.4195  Sterimol/L: 15.9635 
 
 Surface and Volume Properties
  Accessible surface: 568.362  Positive charged surface: 472.373  Negative charged surface: 95.9888  Volume: 268.125
  Hydrophobic surface: 455.309  Hydrophilic surface: 113.053
 
 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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Parent related molecule:


MMs02973365
PUBCHEM-ZINC02981136