PUBCHEM-ZINC05140888

MMsINC code: MMs03212591

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC(N(C)C1=O)c1cccnc1
• InChI: InChI=1/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=106.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.342 g/mol
• logS: -0.22056
• SlogP: -1.6423
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524749
• Sterimol/B1: 2.26724
• Sterimol/B2: 3.00212
• Sterimol/B3: 4.58658
• Sterimol/B4: 6.95848
• Sterimol/L: 16.8436

Surface and Volume Properties

• Accessible surface: 574.919
• Positive charged surface: 414.545
• Negative charged surface: 160.374
• Volume: 316.75
• Hydrophobic surface: 332.539
• Hydrophilic surface: 242.38

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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