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ASINEX-ZINC00275557

 MMsINC code: MMs00105867
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1cc(ccc1)CNC(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/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.64561  SlogP: 2.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137724  Sterimol/B1: 2.26914  Sterimol/B2: 2.88283  Sterimol/B3: 5.26132
  Sterimol/B4: 5.86972  Sterimol/L: 14.3329 
 
 Surface and Volume Properties
  Accessible surface: 476.334  Positive charged surface: 378.474  Negative charged surface: 97.8602  Volume: 226.625
  Hydrophobic surface: 428.164  Hydrophilic surface: 48.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00105868
ASINEX-ZINC00275557