NCID-ZINC05810252

MMsINC code: MMs02499916

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=191.048 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: 0.0772107
• Sterimol/B1: 3.26052
• Sterimol/B2: 5.26594
• Sterimol/B3: 5.46806
• Sterimol/B4: 6.99673
• Sterimol/L: 21.5134

Surface and Volume Properties

• Accessible surface: 811.753
• Positive charged surface: 559.44
• Negative charged surface: 252.313
• Volume: 487.625
• Hydrophobic surface: 587.849
• Hydrophilic surface: 223.904

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