PUBCHEM-ZINC06260344

MMsINC code: MMs03644851

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄
• SMILES: OCC(NC(=O)C(CC=C)CC(=O)NC(CO)C)Cc1ccccc1
• InChI: InChI=1/C19H28N2O4/c1-3-7-16(11-18(24)20-14(2)12-22)19(25)21-17(13-23)10-15-8-5-4-6-9-15/h3-6,8-9,14,16-17,22-23H,1,7,10-13H2,2H3,(H,20,24)(H,21,25)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=63.4129 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: 0.0812673
• Sterimol/B1: 2.38552
• Sterimol/B2: 4.49164
• Sterimol/B3: 4.8057
• Sterimol/B4: 8.2542
• Sterimol/L: 15.6042

Surface and Volume Properties

• Accessible surface: 644.103
• Positive charged surface: 446.085
• Negative charged surface: 198.017
• Volume: 355.5
• Hydrophobic surface: 451.289
• Hydrophilic surface: 192.814

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