NCID-ZINC05432334

MMsINC code: MMs02461328

• Type: Neutral
• Formula: C₂₈H₃₂O₁₆
• SMILES: O1C(COC2OC(C)C(OC(=O)C)C(O)C2O)C(O)C(O)C(O)C1Oc1ccc2Oc3c(C(=O)c2c1O)c(O)cc(OC)c3
• InChI: InChI=1/C28H32O16/c1-9-26(41-10(2)29)23(35)25(37)27(40-9)39-8-16-20(32)22(34)24(36)28(44-16)43-14-5-4-13-18(19(14)31)21(33)17-12(30)6-11(38-3)7-15(17)42-13/h4-7,9,16,20,22-28,30-32,34-37H,8H2,1-3H3/t9-,16-,20+,22+,23-,24+,25+,26-,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=230.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.548 g/mol
• logS: -3.6006
• SlogP: -0.9556
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342757
• Sterimol/B1: 3.10249
• Sterimol/B2: 3.95742
• Sterimol/B3: 6.42187
• Sterimol/B4: 9.83213
• Sterimol/L: 21.2473

Surface and Volume Properties

• Accessible surface: 897.933
• Positive charged surface: 646.6
• Negative charged surface: 251.333
• Volume: 521.625
• Hydrophobic surface: 531.898
• Hydrophilic surface: 366.035

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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