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ASINEX-ZINC04908804

 MMsINC code: MMs00402708
Type: Neutral
Formula: C20H24N2O6
SMILES:   O(C)c1cc(ccc1OC)C1c2c([nH]nc2O)CC(O)(C)C1C(OCC=C)=O
InChI:   InChI=1/C20H24N2O6/c1-5-8-28-19(24)17-15(11-6-7-13(26-3)14(9-11)27-4)16-12(10-20(17,2)25)21-22-18(16)23/h5-7,9,15,17,25H,1,8,10H2,2-4H3,(H2,21,22,23)/t15-,17+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=121.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.67082  SlogP: 1.91687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35832  Sterimol/B1: 3.17999  Sterimol/B2: 3.45982  Sterimol/B3: 6.46974
  Sterimol/B4: 9.57298  Sterimol/L: 13.6305 
 
 Surface and Volume Properties
  Accessible surface: 619.269  Positive charged surface: 453.67  Negative charged surface: 165.599  Volume: 355.875
  Hydrophobic surface: 372.425  Hydrophilic surface: 246.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00402709
ASINEX-ZINC04908804