PUBCHEM-ZINC00074063

MMsINC code: MMs02631632

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₅
• SMILES: O1C(CO)C(NC(=O)C(C)(C)C)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C15H23N3O5/c1-8-6-18(14(22)17-12(8)20)11-5-9(10(7-19)23-11)16-13(21)15(2,3)4/h6,9-11,19H,5,7H2,1-4H3,(H,16,21)(H,17,20,22)/t9-,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=25.9465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.365 g/mol
• logS: -1.28069
• SlogP: 0.0802
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620815
• Sterimol/B1: 3.05498
• Sterimol/B2: 3.97641
• Sterimol/B3: 5.3479
• Sterimol/B4: 5.77083
• Sterimol/L: 15.7349

Surface and Volume Properties

• Accessible surface: 569.394
• Positive charged surface: 378.692
• Negative charged surface: 190.702
• Volume: 303.75
• Hydrophobic surface: 327.093
• Hydrophilic surface: 242.301

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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