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ASINEX-ZINC00263813

 MMsINC code: MMs00102450
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1784 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: 0.153054  Sterimol/B1: 2.46068  Sterimol/B2: 4.52829  Sterimol/B3: 5.64101
  Sterimol/B4: 6.32222  Sterimol/L: 13.6098 
 
 Surface and Volume Properties
  Accessible surface: 522.408  Positive charged surface: 449.749  Negative charged surface: 72.6587  Volume: 257.5
  Hydrophobic surface: 466.021  Hydrophilic surface: 56.387
 
 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:


MMs00102449
ASINEX-ZINC00263813