PUBCHEM-ZINC06176197

MMsINC code: MMs03582298

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₄
• SMILES: OC(CNC(=O)C(CC=C)CC(=O)NC(CO)C)c1ccccc1
• InChI: InChI=1/C18H26N2O4/c1-3-7-15(10-17(23)20-13(2)12-21)18(24)19-11-16(22)14-8-5-4-6-9-14/h3-6,8-9,13,15-16,21-22H,1,7,10-12H2,2H3,(H,19,24)(H,20,23)/t13-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=61.5896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.416 g/mol
• logS: -2.26916
• SlogP: 1.0111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520569
• Sterimol/B1: 2.40782
• Sterimol/B2: 3.33999
• Sterimol/B3: 3.86318
• Sterimol/B4: 10.4287
• Sterimol/L: 17.7129

Surface and Volume Properties

• Accessible surface: 652.504
• Positive charged surface: 430.582
• Negative charged surface: 221.922
• Volume: 335.375
• Hydrophobic surface: 446.668
• Hydrophilic surface: 205.836

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