NCID-ZINC01678274

MMsINC code: MMs02313086

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C16H22N2O5/c1-3-11(2)14(15(20)21)18-13(19)9-17-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=43.1156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -3.02221
• SlogP: 1.7947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458368
• Sterimol/B1: 2.5476
• Sterimol/B2: 2.87173
• Sterimol/B3: 4.28004
• Sterimol/B4: 7.40513
• Sterimol/L: 18.8557

Surface and Volume Properties

• Accessible surface: 615.407
• Positive charged surface: 383.487
• Negative charged surface: 231.919
• Volume: 309.75
• Hydrophobic surface: 389.872
• Hydrophilic surface: 225.535

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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