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PUBCHEM-ZINC03639142

 MMsINC code: MMs03030700
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1c2c(OCC1)cccc2OCC[NH2+]CC(C)C
InChI:   InChI=1/C14H21NO3/c1-11(2)10-15-6-7-16-12-4-3-5-13-14(12)18-9-8-17-13/h3-5,11,15H,6-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.15816  SlogP: 1.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808708  Sterimol/B1: 2.85162  Sterimol/B2: 3.83459  Sterimol/B3: 5.13913
  Sterimol/B4: 5.6112  Sterimol/L: 13.6155 
 
 Surface and Volume Properties
  Accessible surface: 469.814  Positive charged surface: 371.867  Negative charged surface: 97.9471  Volume: 262.375
  Hydrophobic surface: 404.01  Hydrophilic surface: 65.804
 
 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:


MMs03030699
PUBCHEM-ZINC03639142