PUBCHEM-ZINC06932025

MMsINC code: MMs03905879

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄
• SMILES: OC(CNC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO)C
• InChI: InChI=1/C19H28N2O4/c1-3-7-16(19(25)20-12-14(2)23)11-18(24)21-17(13-22)10-15-8-5-4-6-9-15/h3-6,8-9,14,16-17,22-23H,1,7,10-13H2,2H3,(H,20,25)(H,21,24)/t14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=58.0585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.443 g/mol
• logS: -2.33063
• SlogP: 0.78557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830095
• Sterimol/B1: 3.61958
• Sterimol/B2: 3.76638
• Sterimol/B3: 4.61631
• Sterimol/B4: 8.79484
• Sterimol/L: 16.8219

Surface and Volume Properties

• Accessible surface: 666.533
• Positive charged surface: 446.6
• Negative charged surface: 219.933
• Volume: 355.5
• Hydrophobic surface: 458.951
• Hydrophilic surface: 207.582

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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