NCID-ZINC05810251

MMsINC code: MMs02499915

• Type: Neutral
• Formula: C₃₀H₂₇NO₁₀
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2ccc(OC(=O)C)cc2)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C30H27NO10/c1-14(32)41-17-6-4-15(5-7-17)29(34)31-27-19-11-22-21(39-13-40-22)10-18(19)25(26-20(27)12-38-30(26)35)16-8-23(36-2)28(33)24(9-16)37-3/h4-11,20,25-27,33H,12-13H2,1-3H3,(H,31,34)/t20-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=180.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.543 g/mol
• logS: -5.56249
• SlogP: 3.5647
• Reactive groups: 0

Topological Properties

• Globularity: 0.115526
• Sterimol/B1: 3.31539
• Sterimol/B2: 4.31779
• Sterimol/B3: 6.00685
• Sterimol/B4: 8.63473
• Sterimol/L: 20.735

Surface and Volume Properties

• Accessible surface: 803.246
• Positive charged surface: 545.065
• Negative charged surface: 258.181
• Volume: 491.125
• Hydrophobic surface: 569.672
• Hydrophilic surface: 233.574

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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