NCID-ZINC01576135

MMsINC code: MMs02234752

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(O)=O)C
• InChI: InChI=1/C16H20N2O5/c1-11(15(20)21)17-14(19)13-8-5-9-18(13)16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,20,21)/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=48.9223 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: 0.0566136
• Sterimol/B1: 2.30597
• Sterimol/B2: 3.18034
• Sterimol/B3: 4.12746
• Sterimol/B4: 8.15888
• Sterimol/L: 18.23

Surface and Volume Properties

• Accessible surface: 594.943
• Positive charged surface: 387.13
• Negative charged surface: 207.813
• Volume: 300.75
• Hydrophobic surface: 424.142
• Hydrophilic surface: 170.801

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