IFLAB-ZINC04367689

MMsINC code: MMs02047875

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₈
• SMILES: O1C(CO)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H16N2O8/c1-6(17)21-10-8(5-16)23-12(11(10)22-7(2)18)15-4-3-9(19)14-13(15)20/h3-4,8,10-12,16H,5H2,1-2H3,(H,14,19,20)/t8-,10-,11+,12-/m0/s1

Potential Energy
Epot(MMFF94)=28.3694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.277 g/mol
• logS: -1.10779
• SlogP: -1.3675
• Reactive groups: 0

Topological Properties

• Globularity: 0.18119
• Sterimol/B1: 3.50409
• Sterimol/B2: 4.41247
• Sterimol/B3: 4.80974
• Sterimol/B4: 6.6382
• Sterimol/L: 14.9206

Surface and Volume Properties

• Accessible surface: 536.293
• Positive charged surface: 325.602
• Negative charged surface: 210.691
• Volume: 275.375
• Hydrophobic surface: 299.031
• Hydrophilic surface: 237.262

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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