NCID-ZINC01649503

MMsINC code: MMs02289490

• Type: Neutral
• Formula: C₁₉H₁₇NO₇
• SMILES: OC12C(CC(=O)C(C(=O)N)C1=O)CC1C(C2=O)C(=O)c2c(C1)cccc2O
• InChI: InChI=1/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,13-14,21,27H,4-6H2,(H2,20,26)/t8-,9-,13+,14-,19-/m0/s1

Potential Energy
Epot(MMFF94)=77.7942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.345 g/mol
• logS: -2.94222
• SlogP: -0.67313
• Reactive groups: 0

Topological Properties

• Globularity: 0.239015
• Sterimol/B1: 3.27555
• Sterimol/B2: 3.30792
• Sterimol/B3: 5.34671
• Sterimol/B4: 5.95492
• Sterimol/L: 13.6627

Surface and Volume Properties

• Accessible surface: 516.367
• Positive charged surface: 299.205
• Negative charged surface: 217.162
• Volume: 310.875
• Hydrophobic surface: 267.972
• Hydrophilic surface: 248.395

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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