ASINEX-ZINC04088064

MMsINC code: MMs00302378

• Type: Neutral
• Formula: C₁₅H₁₉NO₇
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C=O
• InChI: InChI=1/C15H19NO7/c1-8(19)16-12-14(21)13(20)11(7-18)23-15(12)22-10-5-3-2-4-9(10)6-17/h2-6,11-15,18,20-21H,7H2,1H3,(H,16,19)/t11-,12+,13+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=101.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.317 g/mol
• logS: -1.18589
• SlogP: -1.1784
• Reactive groups: 1

Topological Properties

• Globularity: 0.1794
• Sterimol/B1: 2.30546
• Sterimol/B2: 2.64086
• Sterimol/B3: 5.38596
• Sterimol/B4: 8.82371
• Sterimol/L: 12.4686

Surface and Volume Properties

• Accessible surface: 538.512
• Positive charged surface: 361.797
• Negative charged surface: 176.715
• Volume: 288.875
• Hydrophobic surface: 320.485
• Hydrophilic surface: 218.027

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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