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PUBCHEM-ZINC04097907

MMsINC code: MMs03090681

Type: Neutral
Formula: C22H28O7
SMILES:   O1C2CCC(C)(C)C(C=O)C2(C2C3(CC(CC2O)C(=C)C3=O)C1=O)COC(=O)C
InChI:   InChI=1/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=167.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -2.88729  SlogP: 1.6088  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230829  Sterimol/B1: 2.43087  Sterimol/B2: 4.08937  Sterimol/B3: 4.88204
  Sterimol/B4: 9.28141  Sterimol/L: 13.7684 
 
 Surface and Volume Properties
  Accessible surface: 555.245  Positive charged surface: 355.295  Negative charged surface: 199.949  Volume: 366.375
  Hydrophobic surface: 350.377  Hydrophilic surface: 204.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.