NCID-ZINC05372785

MMsINC code: MMs02456536

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC
• InChI: InChI=1/C28H31NO11/c1-11-23(31)14(29)7-18(39-11)40-16-9-28(36,17(30)10-37-2)8-13-20(16)27(35)22-21(25(13)33)24(32)12-5-4-6-15(38-3)19(12)26(22)34/h4-6,11,14,16,18,23,31,33,35-36H,7-10,29H2,1-3H3/t11-,14+,16-,18-,23-,28-/m0/s1

Potential Energy
Epot(MMFF94)=187.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -4.17478
• SlogP: 0.75087
• Reactive groups: 1

Topological Properties

• Globularity: 0.108211
• Sterimol/B1: 4.35023
• Sterimol/B2: 5.52926
• Sterimol/B3: 5.69356
• Sterimol/B4: 7.7207
• Sterimol/L: 17.4064

Surface and Volume Properties

• Accessible surface: 783.386
• Positive charged surface: 573.467
• Negative charged surface: 209.919
• Volume: 488
• Hydrophobic surface: 487.452
• Hydrophilic surface: 295.934

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0