PUBCHEM-ZINC05962839

MMsINC code: MMs03463126

• Type: Neutral
• Formula: C₁₅H₃₁N₃O₅
• SMILES: OC(C(CC(C)C)C(=O)NC(C(C)(C)C)C(=O)NC)C(O)NO
• InChI: InChI=1/C15H31N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,13,18-19,21,23H,7H2,1-6H3,(H,16,22)(H,17,20)/t9-,10+,11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=92.1164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.429 g/mol
• logS: -1.46795
• SlogP: -0.4163
• Reactive groups: 0

Topological Properties

• Globularity: 0.168586
• Sterimol/B1: 2.85382
• Sterimol/B2: 3.03814
• Sterimol/B3: 5.08405
• Sterimol/B4: 7.67368
• Sterimol/L: 14.8525

Surface and Volume Properties

• Accessible surface: 593.732
• Positive charged surface: 420.798
• Negative charged surface: 172.934
• Volume: 330.375
• Hydrophobic surface: 319.024
• Hydrophilic surface: 274.708

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 1