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ASINEX-ZINC04018065

 MMsINC code: MMs00296857
Type: Neutral
Formula: C15H21NO4
SMILES:   O1N(C(C(C)C)C(C(OC)=O)C1(O)C)c1ccccc1
InChI:   InChI=1/C15H21NO4/c1-10(2)13-12(14(17)19-4)15(3,18)20-16(13)11-8-6-5-7-9-11/h5-10,12-13,18H,1-4H3/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.55478  SlogP: 1.9605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.341964  Sterimol/B1: 2.37179  Sterimol/B2: 3.05033  Sterimol/B3: 6.89043
  Sterimol/B4: 7.04221  Sterimol/L: 13.2576 
 
 Surface and Volume Properties
  Accessible surface: 499.985  Positive charged surface: 333.481  Negative charged surface: 166.504  Volume: 274.5
  Hydrophobic surface: 385.596  Hydrophilic surface: 114.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.