NCID-ZINC05492956

MMsINC code: MMs02466399

• Type: Neutral
• Formula: C₂₆H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C
• InChI: InChI=1/C26H29NO9/c1-9-13(28)8-15(36-16-7-12(27)22(29)10(2)35-16)19-17(9)24(31)20-21(26(19)33)25(32)18-11(23(20)30)5-4-6-14(18)34-3/h4-6,9-10,12-13,15-16,22,28-29,31,33H,7-8,27H2,1-3H3/t9-,10-,12-,13-,15-,16+,22+/m0/s1

Potential Energy
Epot(MMFF94)=162.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.516 g/mol
• logS: -3.90256
• SlogP: 1.7262
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824944
• Sterimol/B1: 2.3878
• Sterimol/B2: 4.04349
• Sterimol/B3: 4.81797
• Sterimol/B4: 12.1348
• Sterimol/L: 17.2442

Surface and Volume Properties

• Accessible surface: 723.235
• Positive charged surface: 536.419
• Negative charged surface: 186.815
• Volume: 443.75
• Hydrophobic surface: 461.525
• Hydrophilic surface: 261.71

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: 0
• Oprea's lead like rule: 0