NCID-ZINC05004106

MMsINC code: MMs02426374

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=314.472 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: 0.299012
• Sterimol/B1: 2.36912
• Sterimol/B2: 2.52306
• Sterimol/B3: 6.43553
• Sterimol/B4: 7.65644
• Sterimol/L: 12.8744

Surface and Volume Properties

• Accessible surface: 525.906
• Positive charged surface: 360.417
• Negative charged surface: 165.489
• Volume: 356.875
• Hydrophobic surface: 279.768
• Hydrophilic surface: 246.138

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