PUBCHEM-ZINC06067170

MMsINC code: MMs03520104

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)C(N)(CC(O)=O)C)Cc1ccccc1
• InChI: InChI=1/C14H18N2O5/c1-14(15,8-11(17)18)13(21)16-10(12(19)20)7-9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t10-,14+/m1/s1

Potential Energy
Epot(MMFF94)=58.6644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.307 g/mol
• logS: -1.48465
• SlogP: -0.00943
• Reactive groups: 0

Topological Properties

• Globularity: 0.124091
• Sterimol/B1: 2.32063
• Sterimol/B2: 3.21035
• Sterimol/B3: 3.72015
• Sterimol/B4: 8.68465
• Sterimol/L: 13.5684

Surface and Volume Properties

• Accessible surface: 499.999
• Positive charged surface: 310.363
• Negative charged surface: 189.636
• Volume: 271.5
• Hydrophobic surface: 271.878
• Hydrophilic surface: 228.121

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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