NCID-ZINC01575978

MMsINC code: MMs02234594

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=50.6746 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: 0.0501628
• Sterimol/B1: 2.15952
• Sterimol/B2: 2.55955
• Sterimol/B3: 4.37449
• Sterimol/B4: 7.75658
• Sterimol/L: 17.7672

Surface and Volume Properties

• Accessible surface: 584.402
• Positive charged surface: 372.327
• Negative charged surface: 212.075
• Volume: 298.75
• Hydrophobic surface: 398.045
• Hydrophilic surface: 186.357

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