NCID-ZINC05412322

MMsINC code: MMs02460572

• Type: Neutral
• Formula: C₂₆H₂₇NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O)C(=O)CO
• InChI: InChI=1/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3/t10-,14-,15-,17+,21-,26+/m1/s1

Potential Energy
Epot(MMFF94)=155.112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.499 g/mol
• logS: -3.77922
• SlogP: 0.08817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0889141
• Sterimol/B1: 2.15701
• Sterimol/B2: 3.91283
• Sterimol/B3: 6.68595
• Sterimol/B4: 11.4184
• Sterimol/L: 17.6154

Surface and Volume Properties

• Accessible surface: 744.724
• Positive charged surface: 493.051
• Negative charged surface: 251.673
• Volume: 442.125
• Hydrophobic surface: 404.845
• Hydrophilic surface: 339.879

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0