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PUBCHEM-ZINC04098750

 MMsINC code: MMs03091224
Type: Neutral
Formula: C22H24O8
SMILES:   O1CC2C(OC(=O)C)(COC2c2cc(OC)c(O)cc2)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.57802  SlogP: 3.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109716  Sterimol/B1: 2.24611  Sterimol/B2: 4.23005  Sterimol/B3: 4.80032
  Sterimol/B4: 8.13988  Sterimol/L: 17.2628 
 
 Surface and Volume Properties
  Accessible surface: 659.199  Positive charged surface: 489.562  Negative charged surface: 169.637  Volume: 379
  Hydrophobic surface: 511.655  Hydrophilic surface: 147.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.