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ASINEX-ZINC00973866

 MMsINC code: MMs00226940
Type: Neutral
Formula: C19H19NO3
SMILES:   O1CC(COC12c1c(N(C)C2=O)cccc1)(C)c1ccccc1
InChI:   InChI=1/C19H19NO3/c1-18(14-8-4-3-5-9-14)12-22-19(23-13-18)15-10-6-7-11-16(15)20(2)17(19)21/h3-11H,12-13H2,1-2H3/t18-,19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -3.99916  SlogP: 3.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737095  Sterimol/B1: 2.29514  Sterimol/B2: 3.41394  Sterimol/B3: 3.80218
  Sterimol/B4: 7.25562  Sterimol/L: 16.0026 
 
 Surface and Volume Properties
  Accessible surface: 525.142  Positive charged surface: 328.796  Negative charged surface: 196.345  Volume: 299.875
  Hydrophobic surface: 469.122  Hydrophilic surface: 56.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.