AURORAFEINCHEMIE-ZINC02343579

MMsINC code: MMs00452645

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₃
• SMILES: OC(=O)C(NC(=O)NCCCCC)Cc1ccccc1
• InChI: InChI=1/C15H22N2O3/c1-2-3-7-10-16-15(20)17-13(14(18)19)11-12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=11.6731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.352 g/mol
• logS: -2.98896
• SlogP: 2.17167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0567826
• Sterimol/B1: 3.13347
• Sterimol/B2: 3.81421
• Sterimol/B3: 5.32858
• Sterimol/B4: 6.50636
• Sterimol/L: 15.8789

Surface and Volume Properties

• Accessible surface: 564.946
• Positive charged surface: 376.844
• Negative charged surface: 188.102
• Volume: 284.25
• Hydrophobic surface: 406.606
• Hydrophilic surface: 158.34

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