NCID-ZINC05374490

MMsINC code: MMs02456992

• Type: Neutral
• Formula: C₂₂H₂₇NO₉
• SMILES: O1C(CO)C(O)C(O)C(N)C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
• InChI: InChI=1/C22H27NO9/c1-9(2)3-6-14(31-22-18(23)21(30)20(29)15(8-24)32-22)10-7-13(27)16-11(25)4-5-12(26)17(16)19(10)28/h3-5,7,14-15,18,20-22,24-26,29-30H,6,8,23H2,1-2H3/t14-,15+,18-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=158.135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.456 g/mol
• logS: -2.68604
• SlogP: -0.089
• Reactive groups: 1

Topological Properties

• Globularity: 0.198013
• Sterimol/B1: 2.44827
• Sterimol/B2: 4.6786
• Sterimol/B3: 4.73002
• Sterimol/B4: 11.3081
• Sterimol/L: 15.3239

Surface and Volume Properties

• Accessible surface: 701.159
• Positive charged surface: 479.674
• Negative charged surface: 221.485
• Volume: 400.625
• Hydrophobic surface: 392.279
• Hydrophilic surface: 308.88

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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