NCID-ZINC04879577

MMsINC code: MMs02411895

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=116.387 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: 0.0690124
• Sterimol/B1: 2.17847
• Sterimol/B2: 2.74959
• Sterimol/B3: 4.45902
• Sterimol/B4: 7.01612
• Sterimol/L: 16.7141

Surface and Volume Properties

• Accessible surface: 557.431
• Positive charged surface: 338.166
• Negative charged surface: 219.265
• Volume: 335.375
• Hydrophobic surface: 243.723
• Hydrophilic surface: 313.708

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