NCID-ZINC05493201

MMsINC code: MMs02466632

• Type: Neutral
• Formula: C₂₇H₂₈O₁₁
• SMILES: O1C(C)C(O)C(O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C27H28O11/c1-10-22(30)14(29)7-17(37-10)38-16-9-27(35,11(2)28)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,29-30,32,34-35H,7-9H2,1-3H3/t10-,14+,16+,17-,22-,27-/m0/s1

Potential Energy
Epot(MMFF94)=185.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.51 g/mol
• logS: -4.1456
• SlogP: 1.15797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613406
• Sterimol/B1: 2.30829
• Sterimol/B2: 4.67812
• Sterimol/B3: 5.621
• Sterimol/B4: 9.34616
• Sterimol/L: 17.1556

Surface and Volume Properties

• Accessible surface: 764.231
• Positive charged surface: 525.713
• Negative charged surface: 238.518
• Volume: 455.75
• Hydrophobic surface: 475.466
• Hydrophilic surface: 288.765

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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