AURORAFEINCHEMIE-ZINC02122980

MMsINC code: MMs00450869

• Type: Neutral
• Formula: C₉H₁₄N₂O₇
• SMILES: OC(=O)C(NC(=O)CCC(N)C(O)=O)CC(O)=O
• InChI: InChI=1/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=23.9457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.218 g/mol
• logS: 0.5924
• SlogP: -1.7774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795816
• Sterimol/B1: 2.93224
• Sterimol/B2: 3.92347
• Sterimol/B3: 4.71563
• Sterimol/B4: 4.96064
• Sterimol/L: 13.5301

Surface and Volume Properties

• Accessible surface: 475.216
• Positive charged surface: 299.176
• Negative charged surface: 176.039
• Volume: 219
• Hydrophobic surface: 119.822
• Hydrophilic surface: 355.394

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