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CHEMDIV-ZINC02923945

 MMsINC code: MMs00891954
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C)c1cc(ccc1)C[NH2+]CCCOCC
InChI:   InChI=1/C13H21NO2/c1-3-16-9-5-8-14-11-12-6-4-7-13(10-12)15-2/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -1.82299  SlogP: 1.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454734  Sterimol/B1: 2.52444  Sterimol/B2: 3.35527  Sterimol/B3: 4.33274
  Sterimol/B4: 5.41524  Sterimol/L: 17.8073 
 
 Surface and Volume Properties
  Accessible surface: 531.642  Positive charged surface: 422.942  Negative charged surface: 108.7  Volume: 248.625
  Hydrophobic surface: 461.616  Hydrophilic surface: 70.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00891953
CHEMDIV-ZINC02923945