NCID-ZINC05648970

MMsINC code: MMs02483231

• Type: Neutral
• Formula: C₂₇H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1c2c(CC(O)(C(=O)C)C1C)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O
• InChI: InChI=1/C27H29NO9/c1-10-26(37-17-8-16(28)21(30)11(2)36-17)18-15(9-27(10,35)12(3)29)24(33)19-20(25(18)34)23(32)14-7-5-4-6-13(14)22(19)31/h4-7,10-11,16-17,21,26,30,33-35H,8-9,28H2,1-3H3/t10-,11+,16+,17-,21-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=168.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.527 g/mol
• logS: -4.19089
• SlogP: 1.36177
• Reactive groups: 0

Topological Properties

• Globularity: 0.111514
• Sterimol/B1: 2.0765
• Sterimol/B2: 5.70936
• Sterimol/B3: 6.85489
• Sterimol/B4: 8.49977
• Sterimol/L: 17.4023

Surface and Volume Properties

• Accessible surface: 723.983
• Positive charged surface: 465.836
• Negative charged surface: 258.147
• Volume: 450.5
• Hydrophobic surface: 433.098
• Hydrophilic surface: 290.885

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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