NCID-ZINC05431475

MMsINC code: MMs02461051

• Type: Neutral
• Formula: C₂₇H₃₀O₁₅
• SMILES: O1C(C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2ccc(O)cc2)cc1O
• InChI: InChI=1/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19+,20+,22+,23+,24+,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=219.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.522 g/mol
• logS: -2.62475
• SlogP: -2.1458
• Reactive groups: 1

Topological Properties

• Globularity: 0.153987
• Sterimol/B1: 4.30294
• Sterimol/B2: 6.34797
• Sterimol/B3: 6.63174
• Sterimol/B4: 8.17795
• Sterimol/L: 18.8574

Surface and Volume Properties

• Accessible surface: 804.464
• Positive charged surface: 569.756
• Negative charged surface: 234.707
• Volume: 492.625
• Hydrophobic surface: 405.066
• Hydrophilic surface: 399.398

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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