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PUBCHEM-ZINC06415462

 MMsINC code: MMs03716497
Type: Neutral
Formula: C22H32O7
SMILES:   O(C(=O)C)C12C(C3C=C(CC4(O)C(CC(C)C4=O)C3(O)C(C)C1O)CO)C2(C)C
InChI:   InChI=1/C22H32O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h7,10-11,14-16,18,23,26-28H,6,8-9H2,1-5H3/t10-,11+,14-,15+,16+,18+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -1.7234  SlogP: 0.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332189  Sterimol/B1: 1.969  Sterimol/B2: 3.24171  Sterimol/B3: 8.16784
  Sterimol/B4: 8.27022  Sterimol/L: 14.6305 
 
 Surface and Volume Properties
  Accessible surface: 611.574  Positive charged surface: 427.127  Negative charged surface: 184.447  Volume: 383.375
  Hydrophobic surface: 388.44  Hydrophilic surface: 223.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.