PUBCHEM-ZINC04556987

MMsINC code: MMs03133724

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₆
• SMILES: O1C(CO)C(OC)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7+,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=48.5687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.23 g/mol
• logS: -0.21683
• SlogP: -1.855
• Reactive groups: 0

Topological Properties

• Globularity: 0.142231
• Sterimol/B1: 2.31135
• Sterimol/B2: 2.54355
• Sterimol/B3: 4.75999
• Sterimol/B4: 6.93568
• Sterimol/L: 12.4034

Surface and Volume Properties

• Accessible surface: 439.721
• Positive charged surface: 310.692
• Negative charged surface: 129.029
• Volume: 217
• Hydrophobic surface: 240.722
• Hydrophilic surface: 198.999

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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