PUBCHEM-ZINC03872376

MMsINC code: MMs03081195

• Type: Neutral
• Formula: C₂₇H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1C2C(CC(O)(C1)C(=O)CO)C(=O)C1C(C2=O)C(=O)c2c(cccc2OC)C1=O
• InChI: InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,12-13,15,17,19-22,29,31,36H,6-9,28H2,1-2H3/t10-,12+,13+,15+,17-,19+,20+,21+,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=168.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.541 g/mol
• logS: -2.84268
• SlogP: -1.0146
• Reactive groups: 1

Topological Properties

• Globularity: 0.186227
• Sterimol/B1: 2.30565
• Sterimol/B2: 5.21099
• Sterimol/B3: 7.23878
• Sterimol/B4: 8.10523
• Sterimol/L: 17.3923

Surface and Volume Properties

• Accessible surface: 749.983
• Positive charged surface: 515.197
• Negative charged surface: 234.786
• Volume: 471
• Hydrophobic surface: 443.154
• Hydrophilic surface: 306.829

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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