NCID-ZINC05822866

MMsINC code: MMs02502747

• Type: Neutral
• Formula: C₂₈H₃₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(OC(=O)C)C1OCC1=CC(Oc2c3c(OC(C)C(C)C3O)c3CCC(Oc3c12)(C)C)=O
• InChI: InChI=1/C28H36O12/c1-11-12(2)36-23-15-6-7-28(4,5)40-24(15)18-14(8-17(31)39-25(18)19(23)20(11)32)10-35-27-26(37-13(3)30)22(34)21(33)16(9-29)38-27/h8,11-12,16,20-22,26-27,29,32-34H,6-7,9-10H2,1-5H3/t11-,12-,16-,20-,21+,22+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=171.155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.584 g/mol
• logS: -4.69478
• SlogP: 1.02577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646936
• Sterimol/B1: 4.27039
• Sterimol/B2: 4.28721
• Sterimol/B3: 4.52236
• Sterimol/B4: 8.52819
• Sterimol/L: 19.1213

Surface and Volume Properties

• Accessible surface: 792.424
• Positive charged surface: 572.217
• Negative charged surface: 220.207
• Volume: 500.25
• Hydrophobic surface: 492.432
• Hydrophilic surface: 299.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0