NCID-ZINC05412226

MMsINC code: MMs02460544

• Type: Neutral
• Formula: C₂₆H₂₈O₁₄
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1/C26H28O14/c27-7-13-18(31)20(33)22(35)26(38-13)40-24-14(8-28)39-25(23(36)21(24)34)37-12-6-2-4-10-16(12)19(32)15-9(17(10)30)3-1-5-11(15)29/h1-6,13-14,18,20-29,31,33-36H,7-8H2/t13-,14-,18+,20+,21-,22+,23+,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=216.347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.496 g/mol
• logS: -2.64271
• SlogP: -2.8295
• Reactive groups: 0

Topological Properties

• Globularity: 0.112813
• Sterimol/B1: 3.30158
• Sterimol/B2: 4.9206
• Sterimol/B3: 5.16995
• Sterimol/B4: 8.30455
• Sterimol/L: 19.6049

Surface and Volume Properties

• Accessible surface: 781.679
• Positive charged surface: 564.029
• Negative charged surface: 217.65
• Volume: 469.75
• Hydrophobic surface: 411.435
• Hydrophilic surface: 370.244

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