BACHEM-ZINC01575977

MMsINC code: MMs00482246

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=55.0383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.345 g/mol
• logS: -2.54984
• SlogP: 1.6433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575811
• Sterimol/B1: 2.28133
• Sterimol/B2: 2.39357
• Sterimol/B3: 5.20994
• Sterimol/B4: 6.27691
• Sterimol/L: 17.6778

Surface and Volume Properties

• Accessible surface: 577.668
• Positive charged surface: 367.927
• Negative charged surface: 209.742
• Volume: 298.25
• Hydrophobic surface: 394.435
• Hydrophilic surface: 183.233

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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