NCID-ZINC05372779

MMsINC code: MMs02456534

• Type: Neutral
• Formula: C₂₈H₃₁NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC
• InChI: InChI=1/C28H31NO11/c1-11-23(31)14(29)7-18(39-11)40-16-9-28(36,17(30)10-37-2)8-13-20(16)27(35)22-21(25(13)33)24(32)12-5-4-6-15(38-3)19(12)26(22)34/h4-6,11,14,16,18,23,31,33,35-36H,7-10,29H2,1-3H3/t11-,14-,16+,18+,23+,28+/m1/s1

Potential Energy
Epot(MMFF94)=181.914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.552 g/mol
• logS: -4.17478
• SlogP: 0.75087
• Reactive groups: 1

Topological Properties

• Globularity: 0.100903
• Sterimol/B1: 3.70111
• Sterimol/B2: 6.16181
• Sterimol/B3: 6.28597
• Sterimol/B4: 7.35005
• Sterimol/L: 18.6441

Surface and Volume Properties

• Accessible surface: 788.05
• Positive charged surface: 583.527
• Negative charged surface: 204.523
• Volume: 485.5
• Hydrophobic surface: 503.152
• Hydrophilic surface: 284.898

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0