PUBCHEM-ZINC05807078

MMsINC code: MMs03393192

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅
• SMILES: O=C1N(C(CCCC)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1/C17H21N3O5/c1-3-4-9-13(14(21)18-10(2)16(23)24)20-15(22)11-7-5-6-8-12(11)19-17(20)25/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=41.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.371 g/mol
• logS: -3.88695
• SlogP: 1.8224
• Reactive groups: 0

Topological Properties

• Globularity: 0.11726
• Sterimol/B1: 2.45894
• Sterimol/B2: 3.79007
• Sterimol/B3: 4.1872
• Sterimol/B4: 9.55418
• Sterimol/L: 16.3296

Surface and Volume Properties

• Accessible surface: 598.616
• Positive charged surface: 370.617
• Negative charged surface: 227.999
• Volume: 317.625
• Hydrophobic surface: 366.583
• Hydrophilic surface: 232.033

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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