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ASINEX-ZINC00263186

 MMsINC code: MMs00102310
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]C(COC)C
InChI:   InChI=1/C13H21NO3/c1-10(9-15-2)14-8-11-7-12(16-3)5-6-13(11)17-4/h5-7,10,14H,8-9H2,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.6716  SlogP: 1.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995745  Sterimol/B1: 2.09664  Sterimol/B2: 2.53091  Sterimol/B3: 5.33114
  Sterimol/B4: 6.33708  Sterimol/L: 15.0103 
 
 Surface and Volume Properties
  Accessible surface: 504.071  Positive charged surface: 432.02  Negative charged surface: 72.0511  Volume: 255.875
  Hydrophobic surface: 458.463  Hydrophilic surface: 45.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00102309
ASINEX-ZINC00263186