PUBCHEM-ZINC06412365

MMsINC code: MMs03715559

• Type: Neutral
• Formula: C₁₇H₃₁N₃O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)CNCC=C)C(CC)C)C(C)C)C
• InChI: InChI=1/C17H31N3O4/c1-7-9-18-10-13(21)19-15(12(5)8-2)16(22)20-14(11(3)4)17(23)24-6/h7,11-12,14-15,18H,1,8-10H2,2-6H3,(H,19,21)(H,20,22)/t12-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=96.3389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.452 g/mol
• logS: -2.58374
• SlogP: 0.6067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453884
• Sterimol/B1: 1.98275
• Sterimol/B2: 2.50274
• Sterimol/B3: 4.5113
• Sterimol/B4: 9.2855
• Sterimol/L: 19.9151

Surface and Volume Properties

• Accessible surface: 656.302
• Positive charged surface: 469.287
• Negative charged surface: 187.015
• Volume: 352.75
• Hydrophobic surface: 426.409
• Hydrophilic surface: 229.893

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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