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PUBCHEM-ZINC05527533

 MMsINC code: MMs03298252
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(CC[NH+]1CCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-6-5-7-13(17-2)14(12)18-11-10-15-8-3-4-9-15/h5-7H,3-4,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -1.9619  SlogP: 0.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114318  Sterimol/B1: 2.06096  Sterimol/B2: 2.12616  Sterimol/B3: 4.86039
  Sterimol/B4: 7.2183  Sterimol/L: 13.2924 
 
 Surface and Volume Properties
  Accessible surface: 477.123  Positive charged surface: 404.667  Negative charged surface: 72.4556  Volume: 262.625
  Hydrophobic surface: 445.141  Hydrophilic surface: 31.982
 
 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:


MMs03298251
PUBCHEM-ZINC05527533