NCID-ZINC05574732

MMsINC code: MMs02477150

• Type: Neutral
• Formula: C₂₅H₂₇NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC(CC(O)=O)c1c(CO)c(O)c2c(c1O)C(=O)c1c(cccc1OC)C2=O
• InChI: InChI=1/C25H27NO11/c1-9-21(30)12(26)6-16(36-9)37-14(7-15(28)29)18-11(8-27)23(32)19-20(25(18)34)24(33)17-10(22(19)31)4-3-5-13(17)35-2/h3-5,9,12,14,16,21,27,30,32,34H,6-8,26H2,1-2H3,(H,28,29)/t9-,12+,14-,16-,21+/m0/s1

Potential Energy
Epot(MMFF94)=134.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.487 g/mol
• logS: -3.16647
• SlogP: 1.0915
• Reactive groups: 0

Topological Properties

• Globularity: 0.205179
• Sterimol/B1: 2.3325
• Sterimol/B2: 5.90404
• Sterimol/B3: 5.9313
• Sterimol/B4: 8.3429
• Sterimol/L: 16.6157

Surface and Volume Properties

• Accessible surface: 723.995
• Positive charged surface: 519.242
• Negative charged surface: 204.753
• Volume: 443.625
• Hydrophobic surface: 371.608
• Hydrophilic surface: 352.387

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0