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PUBCHEM-ZINC06495405

 MMsINC code: MMs03768053
Type: Neutral
Formula: C20H28O6
SMILES:   O1CC23C(C(C)(C)C(O)CC2OC(=O)C24C3CCC(C2)C(C)C4=O)C1O
InChI:   InChI=1/C20H28O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-14,16,21,23H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,14+,16-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.62645  SlogP: 1.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167117  Sterimol/B1: 3.55609  Sterimol/B2: 4.14078  Sterimol/B3: 4.65599
  Sterimol/B4: 4.76211  Sterimol/L: 13.9386 
 
 Surface and Volume Properties
  Accessible surface: 509.265  Positive charged surface: 344.007  Negative charged surface: 165.258  Volume: 325.375
  Hydrophobic surface: 298.846  Hydrophilic surface: 210.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.