NCID-ZINC06018213

MMsINC code: MMs02517440

• Type: Neutral
• Formula: C₂₈H₃₆O₁₅
• SMILES: O1C(CO)C(O)C(O)C(OC2OCC(O)(COC(=O)c3cc(OC)c(O)c(OC)c3)C2O)C1OCCc1ccc(O)cc1
• InChI: InChI=1/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21+,22+,23+,24-,26-,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=222.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.581 g/mol
• logS: -2.58984
• SlogP: -1.19643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769297
• Sterimol/B1: 2.27827
• Sterimol/B2: 5.9387
• Sterimol/B3: 7.38444
• Sterimol/B4: 8.49124
• Sterimol/L: 22.654

Surface and Volume Properties

• Accessible surface: 944.615
• Positive charged surface: 706.378
• Negative charged surface: 238.236
• Volume: 533.75
• Hydrophobic surface: 604.169
• Hydrophilic surface: 340.446

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0