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AURORAFEINCHEMIE-ZINC04268246

 MMsINC code: MMs00469178
Type: Neutral
Formula: C20H28O6
SMILES:   O1C2C34C(C5(C(C2)C(CCC5O)(C)C)C1O)C(O)CC(C(=C)C3=O)C4O
InChI:   InChI=1/C20H28O6/c1-8-9-6-10(21)14-19-11(18(2,3)5-4-12(19)22)7-13(26-17(19)25)20(14,15(8)23)16(9)24/h9-14,16-17,21-22,24-25H,1,4-7H2,2-3H3/t9-,10+,11+,12+,13+,14+,16-,17+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.22893  SlogP: 0.374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.356758  Sterimol/B1: 3.49534  Sterimol/B2: 3.72148  Sterimol/B3: 4.57609
  Sterimol/B4: 5.30122  Sterimol/L: 12.163 
 
 Surface and Volume Properties
  Accessible surface: 500.686  Positive charged surface: 377.981  Negative charged surface: 122.705  Volume: 329.5
  Hydrophobic surface: 290.484  Hydrophilic surface: 210.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.