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PUBCHEM-ZINC06031775

 MMsINC code: MMs03504396
Type: Neutral
Formula: C22H26O6
SMILES:   O1c2c(C(CC\C=C(/CO)\C)(C)C1C)c(O)cc1c2C(=O)C(C)=C(OC)C1=O
InChI:   InChI=1/C22H26O6/c1-11(10-23)7-6-8-22(4)13(3)28-21-16-14(9-15(24)17(21)22)19(26)20(27-5)12(2)18(16)25/h7,9,13,23-24H,6,8,10H2,1-5H3/b11-7-/t13-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.444 g/mol  logS: -3.74593  SlogP: 3.449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954484  Sterimol/B1: 2.39281  Sterimol/B2: 3.48132  Sterimol/B3: 4.9465
  Sterimol/B4: 7.55539  Sterimol/L: 18.6003 
 
 Surface and Volume Properties
  Accessible surface: 646.234  Positive charged surface: 451.638  Negative charged surface: 194.595  Volume: 369.625
  Hydrophobic surface: 432.004  Hydrophilic surface: 214.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.