NCID-ZINC05432876

MMsINC code: MMs02461604

• Type: Neutral
• Formula: C₂₇H₂₉NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(OC)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H29NO10/c1-10-22(31)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(36-3)21-20(24(13)33)23(32)12-5-4-6-15(30)18(12)25(21)34/h4-6,10,14,16-17,22,30-31,33,35H,7-9,28H2,1-3H3/t10-,14-,16-,17+,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=172.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.526 g/mol
• logS: -4.0395
• SlogP: 1.12437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978699
• Sterimol/B1: 2.18797
• Sterimol/B2: 3.85681
• Sterimol/B3: 6.71891
• Sterimol/B4: 10.2751
• Sterimol/L: 17.5154

Surface and Volume Properties

• Accessible surface: 732.294
• Positive charged surface: 494.255
• Negative charged surface: 238.039
• Volume: 461.375
• Hydrophobic surface: 438.226
• Hydrophilic surface: 294.068

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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