ASINEX-ZINC04855169

MMsINC code: MMs00383940

• Type: Neutral
• Formula: C₁₅H₂₀ClNO₆
• SMILES: Clc1ccccc1COC1OC(CO)C(O)C(O)C1NC(=O)C
• InChI: InChI=1/C15H20ClNO6/c1-8(19)17-12-14(21)13(20)11(6-18)23-15(12)22-7-9-4-2-3-5-10(9)16/h2-5,11-15,18,20-21H,6-7H2,1H3,(H,17,19)/t11-,12+,13+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=85.2107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.779 g/mol
• logS: -1.97989
• SlogP: 0.0667
• Reactive groups: 0

Topological Properties

• Globularity: 0.141978
• Sterimol/B1: 2.47827
• Sterimol/B2: 2.57621
• Sterimol/B3: 5.41688
• Sterimol/B4: 9.35659
• Sterimol/L: 13.9324

Surface and Volume Properties

• Accessible surface: 573.606
• Positive charged surface: 348.771
• Negative charged surface: 224.835
• Volume: 305
• Hydrophobic surface: 408.845
• Hydrophilic surface: 164.761

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