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NCID-ZINC05004103

 MMsINC code: MMs02426371
Type: Neutral
Formula: C20H32O8
SMILES:   O1C23C4(O)C(O)(C(CC1=O)(C)C2(O)CCC(C)C3O)C(O)C(O)(C(C)C)C4C
InChI:   InChI=1/C20H32O8/c1-9(2)17(25)11(4)18(26)19(27,14(17)23)15(5)8-12(21)28-20(18)13(22)10(3)6-7-16(15,20)24/h9-11,13-14,22-27H,6-8H2,1-5H3/t10-,11+,13-,14-,15+,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)=448.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.468 g/mol  logS: -1.48022  SlogP: -0.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246965  Sterimol/B1: 3.30646  Sterimol/B2: 3.80053  Sterimol/B3: 5.30909
  Sterimol/B4: 6.84954  Sterimol/L: 13.0142 
 
 Surface and Volume Properties
  Accessible surface: 518.593  Positive charged surface: 368.976  Negative charged surface: 149.617  Volume: 350.25
  Hydrophobic surface: 280.659  Hydrophilic surface: 237.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.