PUBCHEM-ZINC06267544

MMsINC code: MMs03648590

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₃
• SMILES: OCC(NC(=O)C(C)c1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C18H26N2O3/c1-13(14-8-4-2-5-9-14)17(22)20-16(12-21)18(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16,21H,3,6-7,10-12H2,1H3,(H,19,23)(H,20,22)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=64.1914 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.417 g/mol
• logS: -3.23542
• SlogP: 1.7161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578042
• Sterimol/B1: 2.14614
• Sterimol/B2: 2.78519
• Sterimol/B3: 5.48698
• Sterimol/B4: 6.71097
• Sterimol/L: 18.3953

Surface and Volume Properties

• Accessible surface: 609.834
• Positive charged surface: 429.964
• Negative charged surface: 179.869
• Volume: 323.375
• Hydrophobic surface: 488.44
• Hydrophilic surface: 121.394

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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