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ASINEX-ZINC00263815

 MMsINC code: MMs00102452
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]C(COC)C
InChI:   InChI=1/C13H21NO3/c1-10(9-15-2)14-8-11-5-12(16-3)7-13(6-11)17-4/h5-7,10,14H,8-9H2,1-4H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1776 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: 0.15292  Sterimol/B1: 2.46113  Sterimol/B2: 4.54052  Sterimol/B3: 5.62863
  Sterimol/B4: 6.31997  Sterimol/L: 13.6119 
 
 Surface and Volume Properties
  Accessible surface: 524.389  Positive charged surface: 449.326  Negative charged surface: 75.0629  Volume: 257.25
  Hydrophobic surface: 467.25  Hydrophilic surface: 57.139
 
 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:


MMs00102451
ASINEX-ZINC00263815