NCID-ZINC05412238

MMsINC code: MMs02460550

• Type: Neutral
• Formula: C₂₇H₃₀O₁₄
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1c2c(cc(c1)C)C(=O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1/C27H30O14/c1-9-5-11-17(20(33)16-10(18(11)31)3-2-4-12(16)30)13(6-9)38-26-24(37)22(35)25(15(8-29)40-26)41-27-23(36)21(34)19(32)14(7-28)39-27/h2-6,14-15,19,21-30,32,34-37H,7-8H2,1H3/t14-,15-,19+,21+,22-,23+,24-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=213.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.523 g/mol
• logS: -3.11663
• SlogP: -2.52108
• Reactive groups: 0

Topological Properties

• Globularity: 0.114323
• Sterimol/B1: 1.969
• Sterimol/B2: 5.2277
• Sterimol/B3: 5.59741
• Sterimol/B4: 10.7369
• Sterimol/L: 19.4484

Surface and Volume Properties

• Accessible surface: 807.378
• Positive charged surface: 576.063
• Negative charged surface: 231.314
• Volume: 489.125
• Hydrophobic surface: 429.377
• Hydrophilic surface: 378.001

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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