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NCID-ZINC05707338

 MMsINC code: MMs02488190
Type: Neutral
Formula: C20H24O9
SMILES:   O1CC23C4C5(C(CC2OC(=O)C(O)C3(O)C(=C)C(O)C14O)C(=CC(=O)C5O)C)
C
InChI:   InChI=1/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,16-,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.403 g/mol  logS: -1.86577  SlogP: -1.828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226031  Sterimol/B1: 3.68826  Sterimol/B2: 3.94306  Sterimol/B3: 4.43474
  Sterimol/B4: 6.82626  Sterimol/L: 12.8014 
 
 Surface and Volume Properties
  Accessible surface: 518.309  Positive charged surface: 334.442  Negative charged surface: 183.867  Volume: 341.625
  Hydrophobic surface: 235.169  Hydrophilic surface: 283.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.