ASINEX-ZINC04088062

MMsINC code: MMs00302376

• 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)=108.88 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: 0.155695
• Sterimol/B1: 2.335
• Sterimol/B2: 2.41826
• Sterimol/B3: 4.98151
• Sterimol/B4: 8.83145
• Sterimol/L: 13.0536

Surface and Volume Properties

• Accessible surface: 536.711
• Positive charged surface: 367.541
• Negative charged surface: 169.17
• Volume: 289.5
• Hydrophobic surface: 328.076
• Hydrophilic surface: 208.635

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