PUBCHEM-ZINC06907108

MMsINC code: MMs03897448

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅
• SMILES: O=C1N(C(C(=O)NC(CC(C)C)C(O)=O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1/C17H21N3O5/c1-9(2)8-13(16(23)24)18-14(21)10(3)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=51.5545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.371 g/mol
• logS: -3.88695
• SlogP: 1.6783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957818
• Sterimol/B1: 2.79059
• Sterimol/B2: 3.4498
• Sterimol/B3: 4.205
• Sterimol/B4: 6.6598
• Sterimol/L: 16.9177

Surface and Volume Properties

• Accessible surface: 579.903
• Positive charged surface: 348.121
• Negative charged surface: 231.782
• Volume: 317.625
• Hydrophobic surface: 332.461
• Hydrophilic surface: 247.442

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