PUBCHEM-ZINC05112942

MMsINC code: MMs03201371

• Type: Neutral
• Formula: C₉H₁₄N₂O₇
• SMILES: OC(=O)C(NC(CC(=O)N)C(O)=O)CCC(O)=O
• InChI: InChI=1/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=39.4985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.218 g/mol
• logS: 0.41083
• SlogP: -1.7774
• Reactive groups: 0

Topological Properties

• Globularity: 0.24605
• Sterimol/B1: 3.63088
• Sterimol/B2: 4.35685
• Sterimol/B3: 4.36297
• Sterimol/B4: 5.06759
• Sterimol/L: 12.7644

Surface and Volume Properties

• Accessible surface: 448.682
• Positive charged surface: 293.646
• Negative charged surface: 155.036
• Volume: 214.625
• Hydrophobic surface: 100.724
• Hydrophilic surface: 347.958

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1