PUBCHEM-ZINC05633029

MMsINC code: MMs03330299

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=31.6698 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: 0.131214
• Sterimol/B1: 2.36759
• Sterimol/B2: 2.81092
• Sterimol/B3: 5.20056
• Sterimol/B4: 10.2892
• Sterimol/L: 15.0991

Surface and Volume Properties

• Accessible surface: 613.586
• Positive charged surface: 394.466
• Negative charged surface: 219.121
• Volume: 329.125
• Hydrophobic surface: 380.081
• Hydrophilic surface: 233.505

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