NCID-ZINC04879687

MMsINC code: MMs02411977

• Type: Neutral
• Formula: C₂₀H₁₇NO₇
• SMILES: OC12C(CC(=O)C(C(=O)N)C1=O)Cc1c(C2=O)c(O)c2c(cccc2O)c1C
• InChI: InChI=1/C20H17NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,8,15,22,24,28H,5-6H2,1H3,(H2,21,27)/t8-,15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=126.9 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.356 g/mol
• logS: -4.10385
• SlogP: 0.28889
• Reactive groups: 0

Topological Properties

• Globularity: 0.040537
• Sterimol/B1: 1.969
• Sterimol/B2: 2.91346
• Sterimol/B3: 4.01591
• Sterimol/B4: 7.60247
• Sterimol/L: 16.6966

Surface and Volume Properties

• Accessible surface: 547.267
• Positive charged surface: 323.727
• Negative charged surface: 213.246
• Volume: 320.875
• Hydrophobic surface: 279.359
• Hydrophilic surface: 267.908

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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