NCID-ZINC05373622

MMsINC code: MMs02456788

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₁
• SMILES: O1C(C)C(O)C(NC(=O)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C29H33NO11/c1-11-24(33)16(30-13(3)32)8-19(40-11)41-18-10-29(38,12(2)31)9-15-21(18)28(37)23-22(26(15)35)25(34)14-6-5-7-17(39-4)20(14)27(23)36/h5-7,11-12,16,18-19,24,31,33,35,37-38H,8-10H2,1-4H3,(H,30,32)/t11-,12+,16+,18+,19-,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=186.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.579 g/mol
• logS: -4.31403
• SlogP: 1.09357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989302
• Sterimol/B1: 2.26551
• Sterimol/B2: 7.43103
• Sterimol/B3: 7.49959
• Sterimol/B4: 8.68294
• Sterimol/L: 19.2947

Surface and Volume Properties

• Accessible surface: 819.667
• Positive charged surface: 563.374
• Negative charged surface: 256.293
• Volume: 500
• Hydrophobic surface: 512.228
• Hydrophilic surface: 307.439

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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