IBS-ZINC02108229

MMsINC code: MMs01786941

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₃
• SMILES: OC(=O)C(NC(=O)NCCCc1ccccc1)C(C)C
• InChI: InChI=1/C15H22N2O3/c1-11(2)13(14(18)19)17-15(20)16-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=28.7989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.352 g/mol
• logS: -2.36206
• SlogP: 2.02757
• Reactive groups: 1

Topological Properties

• Globularity: 0.0409831
• Sterimol/B1: 3.40088
• Sterimol/B2: 3.41853
• Sterimol/B3: 3.5423
• Sterimol/B4: 5.27017
• Sterimol/L: 17.5067

Surface and Volume Properties

• Accessible surface: 550.131
• Positive charged surface: 364.826
• Negative charged surface: 185.305
• Volume: 281.625
• Hydrophobic surface: 381.052
• Hydrophilic surface: 169.079

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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