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PUBCHEM-ZINC03639138

 MMsINC code: MMs03030694
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1CCOc2c1cc(OCC[NH+](CC)CC)cc2
InChI:   InChI=1/C14H21NO3/c1-3-15(4-2)7-8-16-12-5-6-13-14(11-12)18-10-9-17-13/h5-6,11H,3-4,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.21278  SlogP: 0.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699853  Sterimol/B1: 2.49975  Sterimol/B2: 3.25514  Sterimol/B3: 4.92037
  Sterimol/B4: 5.67657  Sterimol/L: 15.1834 
 
 Surface and Volume Properties
  Accessible surface: 516.467  Positive charged surface: 399.866  Negative charged surface: 116.601  Volume: 263.875
  Hydrophobic surface: 431.76  Hydrophilic surface: 84.707
 
 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:


MMs03030693
PUBCHEM-ZINC03639138