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PUBCHEM-ZINC05158407

 MMsINC code: MMs03214656
Type: Neutral
Formula: C21H24O7
SMILES:   O1C2c3oc(CC(CCC45OC4C(OC5=O)CC12C)C(C)=C)c(c3)C(OC)=O
InChI:   InChI=1/C21H24O7/c1-10(2)11-5-6-21-17(28-21)15(26-19(21)23)9-20(3)16(27-20)14-8-12(18(22)24-4)13(7-11)25-14/h8,11,15-17H,1,5-7,9H2,2-4H3/t11-,15+,16-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -5.11103  SlogP: 2.97337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132405  Sterimol/B1: 2.09107  Sterimol/B2: 3.05189  Sterimol/B3: 4.84245
  Sterimol/B4: 10.2476  Sterimol/L: 12.6858 
 
 Surface and Volume Properties
  Accessible surface: 585.515  Positive charged surface: 369.317  Negative charged surface: 216.198  Volume: 356.875
  Hydrophobic surface: 415.263  Hydrophilic surface: 170.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.