NCID-ZINC04534060

MMsINC code: MMs02390196

• Type: Neutral
• Formula: C₂₇H₃₀O₁₄
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(O)cc2)c1
• InChI: InChI=1/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20+,21+,22-,23+,24-,25+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=223.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.523 g/mol
• logS: -3.474
• SlogP: -1.2555
• Reactive groups: 1

Topological Properties

• Globularity: 0.0634912
• Sterimol/B1: 2.39019
• Sterimol/B2: 4.07361
• Sterimol/B3: 5.98742
• Sterimol/B4: 10.128
• Sterimol/L: 18.6808

Surface and Volume Properties

• Accessible surface: 833.831
• Positive charged surface: 569.5
• Negative charged surface: 264.331
• Volume: 486
• Hydrophobic surface: 446.828
• Hydrophilic surface: 387.003

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• 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: 3
• Oprea's lead like rule: 0