NCID-ZINC05352715

MMsINC code: MMs02454454

• Type: Neutral
• Formula: C₂₈H₂₉NO₁₂
• SMILES: O1C(C)C(O)C(NC=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C28H29NO12/c1-11-23(33)14(29-10-31)6-18(40-11)41-16-8-28(38,17(32)9-30)7-13-20(16)27(37)22-21(25(13)35)24(34)12-4-3-5-15(39-2)19(12)26(22)36/h3-5,10-11,14,16,18,23,30,33,35,37-38H,6-9H2,1-2H3,(H,29,31)/t11-,14-,16+,18+,23+,28+/m1/s1

Potential Energy
Epot(MMFF94)=177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.535 g/mol
• logS: -4.20709
• SlogP: -0.11593
• Reactive groups: 1

Topological Properties

• Globularity: 0.068808
• Sterimol/B1: 3.18624
• Sterimol/B2: 5.61428
• Sterimol/B3: 6.62887
• Sterimol/B4: 7.94323
• Sterimol/L: 18.8337

Surface and Volume Properties

• Accessible surface: 794.878
• Positive charged surface: 566.645
• Negative charged surface: 228.232
• Volume: 487.625
• Hydrophobic surface: 438.191
• Hydrophilic surface: 356.687

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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