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ASINEX-ZINC00275555

 MMsINC code: MMs00105866
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1cc(ccc1)C[NH2+]C(COC)C
InChI:   InChI=1/C12H19NO2/c1-10(9-14-2)13-8-11-5-4-6-12(7-11)15-3/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.62122  SlogP: 1.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129292  Sterimol/B1: 2.43186  Sterimol/B2: 3.26824  Sterimol/B3: 4.66152
  Sterimol/B4: 6.37667  Sterimol/L: 13.9292 
 
 Surface and Volume Properties
  Accessible surface: 477.008  Positive charged surface: 390.492  Negative charged surface: 86.5159  Volume: 230.75
  Hydrophobic surface: 431.946  Hydrophilic surface: 45.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00105865
ASINEX-ZINC00275555