NCID-ZINC05732570

MMsINC code: MMs02491591

• Type: Neutral
• Formula: C₂₈H₂₆N₂O₈
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2cc(N)ccc2)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C28H26N2O8/c1-34-21-7-14(8-22(35-2)26(21)31)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-28(33)24(18)23)30-27(32)13-4-3-5-15(29)6-13/h3-10,18,23-25,31H,11-12,29H2,1-2H3,(H,30,32)/t18-,23-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=176.846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.522 g/mol
• logS: -4.92985
• SlogP: 3.2216
• Reactive groups: 0

Topological Properties

• Globularity: 0.109982
• Sterimol/B1: 2.1837
• Sterimol/B2: 4.32517
• Sterimol/B3: 6.91742
• Sterimol/B4: 8.35297
• Sterimol/L: 19.2674

Surface and Volume Properties

• Accessible surface: 753.689
• Positive charged surface: 541.981
• Negative charged surface: 211.708
• Volume: 455.625
• Hydrophobic surface: 510.399
• Hydrophilic surface: 243.29

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0