NCID-ZINC01576167

MMsINC code: MMs02234776

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(N)CCC(O)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=51.8776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -1.64911
• SlogP: 0.47187
• Reactive groups: 0

Topological Properties

• Globularity: 0.140467
• Sterimol/B1: 2.31855
• Sterimol/B2: 4.21641
• Sterimol/B3: 5.37161
• Sterimol/B4: 7.92125
• Sterimol/L: 13.8099

Surface and Volume Properties

• Accessible surface: 568.79
• Positive charged surface: 346.147
• Negative charged surface: 218.75
• Volume: 301.875
• Hydrophobic surface: 275.18
• Hydrophilic surface: 293.61

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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