NCID-ZINC04769485

MMsINC code: MMs02402270

• Type: Neutral
• Formula: C₂₇H₃₃NO₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2c(C=3C(=CC(=O)C(OC)=CC=3)C(NC(=O)C)CC2)c(OC)c1OC
• InChI: InChI=1/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20-,22+,23+,24+,27-/m0/s1

Potential Energy
Epot(MMFF94)=241.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.557 g/mol
• logS: -3.54044
• SlogP: -0.24383
• Reactive groups: 1

Topological Properties

• Globularity: 0.177927
• Sterimol/B1: 2.42753
• Sterimol/B2: 2.96091
• Sterimol/B3: 7.8902
• Sterimol/B4: 10.1247
• Sterimol/L: 18.2525

Surface and Volume Properties

• Accessible surface: 797.019
• Positive charged surface: 618.79
• Negative charged surface: 178.229
• Volume: 484.875
• Hydrophobic surface: 547.872
• Hydrophilic surface: 249.147

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