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IBS-ZINC00054962

 MMsINC code: MMs01728903
Type: Ionized
Formula: C16H25N2O4+
SMILES:   O(CC[NH+]1CCN(CC1)C(OCC)=O)c1ccccc1OC
InChI:   InChI=1/C16H24N2O4/c1-3-21-16(19)18-10-8-17(9-11-18)12-13-22-15-7-5-4-6-14(15)20-2/h4-7H,3,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -1.97859  SlogP: 0.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539337  Sterimol/B1: 2.5028  Sterimol/B2: 3.94026  Sterimol/B3: 4.80184
  Sterimol/B4: 5.67695  Sterimol/L: 18.6006 
 
 Surface and Volume Properties
  Accessible surface: 601.868  Positive charged surface: 483.743  Negative charged surface: 118.125  Volume: 314.375
  Hydrophobic surface: 515.829  Hydrophilic surface: 86.039
 
 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:


MMs01728902
IBS-ZINC00054962