PUBCHEM-ZINC06379820

MMsINC code: MMs03693169

• Type: Neutral
• Formula: C₁₆H₃₁N₃O₄
• SMILES: OC(C(N)CCCC)C(=O)NC(C(=O)NC(CC(C)C)C=O)C
• InChI: InChI=1/C16H31N3O4/c1-5-6-7-13(17)14(21)16(23)18-11(4)15(22)19-12(9-20)8-10(2)3/h9-14,21H,5-8,17H2,1-4H3,(H,18,23)(H,19,22)/t11-,12-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=70.2373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.441 g/mol
• logS: -2.9031
• SlogP: 0.0993
• Reactive groups: 1

Topological Properties

• Globularity: 0.0823499
• Sterimol/B1: 2.12076
• Sterimol/B2: 4.14856
• Sterimol/B3: 4.70872
• Sterimol/B4: 8.08845
• Sterimol/L: 17.8038

Surface and Volume Properties

• Accessible surface: 640.017
• Positive charged surface: 454.431
• Negative charged surface: 185.585
• Volume: 338.625
• Hydrophobic surface: 377.342
• Hydrophilic surface: 262.675

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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