NCID-ZINC01708483

MMsINC code: MMs02336294

• Type: Neutral
• Formula: C₂₀H₁₉NO₈
• SMILES: OC12C(CC(=O)C(C(=O)N)C1=O)CC1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
• InChI: InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13-14,22,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9+,13+,14+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=108.588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.371 g/mol
• logS: -2.69197
• SlogP: -0.6966
• Reactive groups: 0

Topological Properties

• Globularity: 0.147806
• Sterimol/B1: 2.35712
• Sterimol/B2: 3.46579
• Sterimol/B3: 5.19275
• Sterimol/B4: 7.6831
• Sterimol/L: 14.083

Surface and Volume Properties

• Accessible surface: 544.009
• Positive charged surface: 321.923
• Negative charged surface: 222.087
• Volume: 330.625
• Hydrophobic surface: 236.793
• Hydrophilic surface: 307.216

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1