NCID-ZINC05492960

MMsINC code: MMs02466406

• Type: Neutral
• Formula: C₂₈H₂₉NO₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC2(C(C2)c2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C28H29NO9/c1-10-23(31)14(29)7-17(37-10)38-16-9-28(11(2)30)8-13(28)19-20(16)27(35)22-21(26(19)34)24(32)12-5-4-6-15(36-3)18(12)25(22)33/h4-6,10,13-14,16-17,23,31,34-35H,7-9,29H2,1-3H3/t10-,13-,14-,16-,17+,23+,28+/m1/s1

Potential Energy
Epot(MMFF94)=208.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.538 g/mol
• logS: -4.09825
• SlogP: 2.3245
• Reactive groups: 0

Topological Properties

• Globularity: 0.127736
• Sterimol/B1: 3.69601
• Sterimol/B2: 3.85785
• Sterimol/B3: 4.25762
• Sterimol/B4: 9.74549
• Sterimol/L: 16.3825

Surface and Volume Properties

• Accessible surface: 732.086
• Positive charged surface: 516.72
• Negative charged surface: 215.366
• Volume: 461.125
• Hydrophobic surface: 468.72
• Hydrophilic surface: 263.366

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0