NCID-ZINC05338873

MMsINC code: MMs02452064

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄
• SMILES: OC(=O)C(N\C(=N/C(CC(C)C)C(O)=O)\c1ccccc1)CC(C)C
• InChI: InChI=1/C19H28N2O4/c1-12(2)10-15(18(22)23)20-17(14-8-6-5-7-9-14)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,21)(H,22,23)(H,24,25)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=94.9808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.443 g/mol
• logS: -4.7363
• SlogP: 3.0214
• Reactive groups: 0

Topological Properties

• Globularity: 0.393011
• Sterimol/B1: 3.71924
• Sterimol/B2: 4.32054
• Sterimol/B3: 6.68225
• Sterimol/B4: 6.81913
• Sterimol/L: 12.8658

Surface and Volume Properties

• Accessible surface: 603.622
• Positive charged surface: 385.842
• Negative charged surface: 217.779
• Volume: 354
• Hydrophobic surface: 369.186
• Hydrophilic surface: 234.436

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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