PUBCHEM-ZINC03872377

MMsINC code: MMs03081211

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=175.204 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: 0.0845489
• Sterimol/B1: 2.12747
• Sterimol/B2: 3.28404
• Sterimol/B3: 6.60751
• Sterimol/B4: 10.6252
• Sterimol/L: 17.0213

Surface and Volume Properties

• Accessible surface: 786.116
• Positive charged surface: 552.314
• Negative charged surface: 233.802
• Volume: 472
• Hydrophobic surface: 455.224
• Hydrophilic surface: 330.892

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