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NCID-ZINC01591353

 MMsINC code: MMs02246060
Type: Neutral
Formula: C22H24O8
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)C)C1(OC)C)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C22H24O8/c1-11(23)20-19(12-6-17(25-3)21(24)18(7-12)26-4)13-8-15-16(29-10-28-15)9-14(13)30-22(20,2)27-5/h6-9,19-20,24H,10H2,1-5H3/t19-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.5765  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387726  Sterimol/B1: 2.44895  Sterimol/B2: 5.4532  Sterimol/B3: 5.84044
  Sterimol/B4: 10.6022  Sterimol/L: 12.6706 
 
 Surface and Volume Properties
  Accessible surface: 635.188  Positive charged surface: 482.764  Negative charged surface: 152.423  Volume: 378.125
  Hydrophobic surface: 472.178  Hydrophilic surface: 163.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.