PUBCHEM-ZINC05632926

MMsINC code: MMs03330211

• Type: Ionized
• Formula: C₁₆H₂₇N₂O₅-
• SMILES: O=C(\C=C(\O)/NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C
• InChI: InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h8-10,12-13,17,20H,6-7H2,1-5H3,(H,18,21)(H,22,23)/p-1/b14-8+/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=28.9402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.401 g/mol
• logS: -3.47975
• SlogP: 0.2599
• Reactive groups: 1

Topological Properties

• Globularity: 0.234574
• Sterimol/B1: 2.54556
• Sterimol/B2: 3.11737
• Sterimol/B3: 6.06646
• Sterimol/B4: 8.97547
• Sterimol/L: 13.5923

Surface and Volume Properties

• Accessible surface: 589.727
• Positive charged surface: 382.069
• Negative charged surface: 207.658
• Volume: 324
• Hydrophobic surface: 381.089
• Hydrophilic surface: 208.638

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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