ASINEX-ZINC04892640

MMsINC code: MMs00396471

• Type: Neutral
• Formula: C₁₅H₂₁NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C
• InChI: InChI=1/C15H21NO6/c1-8-5-3-4-6-10(8)21-15-12(16-9(2)18)14(20)13(19)11(7-17)22-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12+,13+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=103.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.334 g/mol
• logS: -1.34025
• SlogP: -0.68248
• Reactive groups: 0

Topological Properties

• Globularity: 0.157149
• Sterimol/B1: 3.21846
• Sterimol/B2: 3.22033
• Sterimol/B3: 4.18335
• Sterimol/B4: 8.24486
• Sterimol/L: 13.0244

Surface and Volume Properties

• Accessible surface: 540.483
• Positive charged surface: 373.619
• Negative charged surface: 166.865
• Volume: 288
• Hydrophobic surface: 392.983
• Hydrophilic surface: 147.5

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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