PUBCHEM-ZINC05972852

MMsINC code: MMs03468384

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₃
• SMILES: O=C(NC(Cc1ccccc1)C=O)C(NC(=O)CCC)C(C)C
• InChI: InChI=1/C18H26N2O3/c1-4-8-16(22)20-17(13(2)3)18(23)19-15(12-21)11-14-9-6-5-7-10-14/h5-7,9-10,12-13,15,17H,4,8,11H2,1-3H3,(H,19,23)(H,20,22)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=73.7851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.417 g/mol
• logS: -3.2527
• SlogP: 1.85367
• Reactive groups: 1

Topological Properties

• Globularity: 0.107425
• Sterimol/B1: 3.23801
• Sterimol/B2: 3.95269
• Sterimol/B3: 4.56715
• Sterimol/B4: 7.85325
• Sterimol/L: 14.9119

Surface and Volume Properties

• Accessible surface: 598.099
• Positive charged surface: 396.818
• Negative charged surface: 201.281
• Volume: 326.875
• Hydrophobic surface: 447.469
• Hydrophilic surface: 150.63

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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