PUBCHEM-ZINC04792282

MMsINC code: MMs03171773

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C16H22N2O5/c1-10(2)13(14(19)17-11(3)15(20)21)18-16(22)23-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=45.7802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -2.8342
• SlogP: 1.7931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713705
• Sterimol/B1: 2.36857
• Sterimol/B2: 3.01612
• Sterimol/B3: 4.86648
• Sterimol/B4: 6.92247
• Sterimol/L: 17.8891

Surface and Volume Properties

• Accessible surface: 595.781
• Positive charged surface: 369.373
• Negative charged surface: 226.408
• Volume: 311.875
• Hydrophobic surface: 368.723
• Hydrophilic surface: 227.058

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