NCID-ZINC05573320

MMsINC code: MMs02476720

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

Potential Energy
Epot(MMFF94)=178.853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.58 g/mol
• logS: -4.56848
• SlogP: 1.90457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0815698
• Sterimol/B1: 2.58298
• Sterimol/B2: 4.40726
• Sterimol/B3: 4.75763
• Sterimol/B4: 10.6096
• Sterimol/L: 16.806

Surface and Volume Properties

• Accessible surface: 810.822
• Positive charged surface: 554.606
• Negative charged surface: 256.216
• Volume: 499
• Hydrophobic surface: 519.915
• Hydrophilic surface: 290.907

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