PUBCHEM-ZINC05113540

MMsINC code: MMs03201787

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₈
• SMILES: OC(=O)C(NCCNC(CC(O)=O)C(O)=O)CC(O)=O
• InChI: InChI=1/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=33.9744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.244 g/mol
• logS: 1.12838
• SlogP: -1.9786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863467
• Sterimol/B1: 2.88629
• Sterimol/B2: 3.77289
• Sterimol/B3: 4.07598
• Sterimol/B4: 5.03694
• Sterimol/L: 13.2114

Surface and Volume Properties

• Accessible surface: 515.657
• Positive charged surface: 335.335
• Negative charged surface: 180.322
• Volume: 244.375
• Hydrophobic surface: 139.119
• Hydrophilic surface: 376.538

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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