PUBCHEM-ZINC03869585

MMsINC code: MMs03078688

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=122.558 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: 0.0652299
• Sterimol/B1: 2.52374
• Sterimol/B2: 2.91436
• Sterimol/B3: 4.53687
• Sterimol/B4: 6.40563
• Sterimol/L: 16.5113

Surface and Volume Properties

• Accessible surface: 578.07
• Positive charged surface: 425.653
• Negative charged surface: 152.417
• Volume: 314.875
• Hydrophobic surface: 340.357
• Hydrophilic surface: 237.713

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