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ASINEX-ZINC04671031

 MMsINC code: MMs00358929
Type: Neutral
Formula: C22H28O8
SMILES:   O1c2cc(ccc2OC1)C1C(C(OC(C)C)=O)C(O)(CC(=O)C1C(OC(C)C)=O)C
InChI:   InChI=1/C22H28O8/c1-11(2)29-20(24)18-14(23)9-22(5,26)19(21(25)30-12(3)4)17(18)13-6-7-15-16(8-13)28-10-27-15/h6-8,11-12,17-19,26H,9-10H2,1-5H3/t17-,18-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.458 g/mol  logS: -3.37449  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223665  Sterimol/B1: 2.37154  Sterimol/B2: 6.01029  Sterimol/B3: 6.61497
  Sterimol/B4: 7.06872  Sterimol/L: 14.3237 
 
 Surface and Volume Properties
  Accessible surface: 624.388  Positive charged surface: 410.915  Negative charged surface: 213.474  Volume: 386.625
  Hydrophobic surface: 387.433  Hydrophilic surface: 236.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.