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ASINEX-ZINC00294258

 MMsINC code: MMs00111612
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C)c1ccc(cc1)CNC(COC)C
InChI:   InChI=1/C12H19NO2/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2539 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: 0.0860856  Sterimol/B1: 2.37125  Sterimol/B2: 3.37609  Sterimol/B3: 3.78575
  Sterimol/B4: 6.22491  Sterimol/L: 15.0113 
 
 Surface and Volume Properties
  Accessible surface: 475.293  Positive charged surface: 376.985  Negative charged surface: 98.3083  Volume: 227.5
  Hydrophobic surface: 424.792  Hydrophilic surface: 50.501
 
 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


MMs00111613
ASINEX-ZINC00294258