NCID-ZINC05395848

MMsINC code: MMs02459191

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C(C)C
• InChI: InChI=1/C29H33NO10/c1-11(2)28(36)29(37)9-14-20(17(10-29)40-18-8-15(30)23(31)12(3)39-18)27(35)22-21(25(14)33)24(32)13-6-5-7-16(38-4)19(13)26(22)34/h5-7,11-12,15,17-18,23,31,33,35,37H,8-10,30H2,1-4H3/t12-,15+,17+,18-,23-,29-/m0/s1

Potential Energy
Epot(MMFF94)=172.859 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.58 g/mol
• logS: -4.44304
• SlogP: 1.76047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638332
• Sterimol/B1: 2.34873
• Sterimol/B2: 4.5246
• Sterimol/B3: 5.40638
• Sterimol/B4: 10.5997
• Sterimol/L: 17.2594

Surface and Volume Properties

• Accessible surface: 806.294
• Positive charged surface: 575.521
• Negative charged surface: 230.772
• Volume: 495.375
• Hydrophobic surface: 493.115
• Hydrophilic surface: 313.179

Pharmacophoric Properties

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