NCID-ZINC05573313

MMsINC code: MMs02476714

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(C(=O)C)C(OC)c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O
• InChI: InChI=1/C28H31NO11/c1-10-22(31)13(29)8-16(39-10)40-15-9-28(36,11(2)30)27(38-4)21-18(15)25(34)20-19(26(21)35)23(32)12-6-5-7-14(37-3)17(12)24(20)33/h5-7,10,13,15-16,22,27,31,34-36H,8-9,29H2,1-4H3/t10-,13+,15-,16-,22+,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=206.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -4.12067
• SlogP: 1.3649
• Reactive groups: 0

Topological Properties

• Globularity: 0.063166
• Sterimol/B1: 2.80283
• Sterimol/B2: 4.95683
• Sterimol/B3: 5.53136
• Sterimol/B4: 9.30427
• Sterimol/L: 18.6243

Surface and Volume Properties

• Accessible surface: 771.999
• Positive charged surface: 558.368
• Negative charged surface: 213.631
• Volume: 486.625
• Hydrophobic surface: 499.369
• Hydrophilic surface: 272.63

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0