PUBCHEM-ZINC03872376

MMsINC code: MMs03081199

• Type: Tautomer
• Formula: C₂₇H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1C2C(CC(O)(C1)C(=O)CO)C(=O)C=1C(C2=O)C(=O)c2c(cccc2OC)C=1O
• 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/h3-5,10,12-13,15,17,19,21-22,29,31-32,36H,6-9,28H2,1-2H3/t10-,12+,13+,15+,17-,19+,21-,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=198.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.541 g/mol
• logS: -2.94434
• SlogP: -0.5444
• Reactive groups: 1

Topological Properties

• Globularity: 0.0866193
• Sterimol/B1: 2.66332
• Sterimol/B2: 2.77428
• Sterimol/B3: 5.58068
• Sterimol/B4: 8.76713
• Sterimol/L: 18.5865

Surface and Volume Properties

• Accessible surface: 755.306
• Positive charged surface: 530.47
• Negative charged surface: 224.836
• Volume: 468.75
• Hydrophobic surface: 429.933
• Hydrophilic surface: 325.373

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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