PUBCHEM-ZINC05884896

MMsINC code: MMs03428337

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₅
• SMILES: O1C(CO)C(CC1N1C=CC(=NC1=O)NC(=O)C(C)(C)C)CO
• InChI: InChI=1/C15H23N3O5/c1-15(2,3)13(21)16-11-4-5-18(14(22)17-11)12-6-9(7-19)10(8-20)23-12/h4-5,9-10,12,19-20H,6-8H2,1-3H3,(H,16,17,21,22)/t9-,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=57.3881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.365 g/mol
• logS: -1.44704
• SlogP: 0.2123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903647
• Sterimol/B1: 2.92451
• Sterimol/B2: 3.38561
• Sterimol/B3: 5.0129
• Sterimol/B4: 5.8519
• Sterimol/L: 15.7737

Surface and Volume Properties

• Accessible surface: 581.538
• Positive charged surface: 405.667
• Negative charged surface: 175.871
• Volume: 302.5
• Hydrophobic surface: 342.341
• Hydrophilic surface: 239.197

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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