NCID-ZINC05202212

MMsINC code: MMs02447890

• Type: Neutral
• Formula: C₂₆H₂₇NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(=O)C
• InChI: InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13+,15-,16-,21-,26-/m0/s1

Potential Energy
Epot(MMFF94)=167.003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.499 g/mol
• logS: -3.62717
• SlogP: 0.82137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715573
• Sterimol/B1: 2.73491
• Sterimol/B2: 5.24309
• Sterimol/B3: 5.65043
• Sterimol/B4: 7.17617
• Sterimol/L: 17.8709

Surface and Volume Properties

• Accessible surface: 707.093
• Positive charged surface: 461.792
• Negative charged surface: 245.301
• Volume: 440.25
• Hydrophobic surface: 378.185
• Hydrophilic surface: 328.908

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