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PUBCHEM-ZINC06030555

 MMsINC code: MMs03503066
Type: Neutral
Formula: C22H30O7
SMILES:   O1C2CC3C(C4C5OCOC5C(C)C(O)(CC1=O)C24C)(C)C(=O)C(OC)=CC3C
InChI:   InChI=1/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.475 g/mol  logS: -2.72811  SlogP: 1.822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1778  Sterimol/B1: 2.41374  Sterimol/B2: 4.39192  Sterimol/B3: 4.59391
  Sterimol/B4: 8.31387  Sterimol/L: 14.1732 
 
 Surface and Volume Properties
  Accessible surface: 564.061  Positive charged surface: 398.234  Negative charged surface: 165.827  Volume: 367
  Hydrophobic surface: 351.168  Hydrophilic surface: 212.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.