PUBCHEM-ZINC06412350

MMsINC code: MMs03715546

• Type: Neutral
• Formula: C₁₇H₃₃N₃O₅
• SMILES: OC(O)(NC(C(CC)C)C(O)=O)C1N(CCC1)C(=O)C(N)C(CC)C
• InChI: InChI=1/C17H33N3O5/c1-5-10(3)13(18)15(21)20-9-7-8-12(20)17(24,25)19-14(16(22)23)11(4)6-2/h10-14,19,24-25H,5-9,18H2,1-4H3,(H,22,23)/t10-,11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=69.7854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.467 g/mol
• logS: -1.86242
• SlogP: 0.0781
• Reactive groups: 0

Topological Properties

• Globularity: 0.11744
• Sterimol/B1: 2.31247
• Sterimol/B2: 3.52246
• Sterimol/B3: 5.30569
• Sterimol/B4: 8.28576
• Sterimol/L: 16.3998

Surface and Volume Properties

• Accessible surface: 600.752
• Positive charged surface: 440.742
• Negative charged surface: 160.01
• Volume: 355.875
• Hydrophobic surface: 359.616
• Hydrophilic surface: 241.136

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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