IBS-ZINC02129803

MMsINC code: MMs01792441

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅
• SMILES: O=C1N(C(C(=O)NCCCCCC(O)=O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1/C17H21N3O5/c1-11(15(23)18-10-6-2-3-9-14(21)22)20-16(24)12-7-4-5-8-13(12)19-17(20)25/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,23)(H,19,25)(H,21,22)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=25.5905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.371 g/mol
• logS: -2.81476
• SlogP: 1.824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454243
• Sterimol/B1: 2.22107
• Sterimol/B2: 2.73834
• Sterimol/B3: 5.18578
• Sterimol/B4: 5.76506
• Sterimol/L: 21.3368

Surface and Volume Properties

• Accessible surface: 619.704
• Positive charged surface: 396.863
• Negative charged surface: 222.842
• Volume: 319.75
• Hydrophobic surface: 386.798
• Hydrophilic surface: 232.906

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1