NCID-ZINC05085308

MMsINC code: MMs02438729

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)NC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H32N2O11/c1-11-23(33)15(31-28(38)30-3)8-18(41-11)42-17-10-29(39,12(2)32)9-14-20(17)27(37)22-21(25(14)35)24(34)13-6-5-7-16(40-4)19(13)26(22)36/h5-7,11,15,17-18,23,33,35,37,39H,8-10H2,1-4H3,(H2,30,31,38)/t11-,15-,17-,18+,23+,29+/m1/s1

Potential Energy
Epot(MMFF94)=143.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.578 g/mol
• logS: -4.36193
• SlogP: 1.09467
• Reactive groups: 1

Topological Properties

• Globularity: 0.131597
• Sterimol/B1: 2.04173
• Sterimol/B2: 6.31885
• Sterimol/B3: 9.19052
• Sterimol/B4: 9.88735
• Sterimol/L: 20.1165

Surface and Volume Properties

• Accessible surface: 858.09
• Positive charged surface: 615.788
• Negative charged surface: 242.302
• Volume: 510.25
• Hydrophobic surface: 561.795
• Hydrophilic surface: 296.295

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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