ASINEX-ZINC00043831

MMsINC code: MMs00063398

• Type: Neutral
• Formula: C₁₇H₂₁NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)N1CCCc2c1cccc2
• InChI: InChI=1/C17H21NO3/c19-16(13-8-2-3-9-14(13)17(20)21)18-11-5-7-12-6-1-4-10-15(12)18/h1,4,6,10,13-14H,2-3,5,7-9,11H2,(H,20,21)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=59.3789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.359 g/mol
• logS: -2.95824
• SlogP: 2.85677
• Reactive groups: 0

Topological Properties

• Globularity: 0.165518
• Sterimol/B1: 3.01643
• Sterimol/B2: 3.14327
• Sterimol/B3: 5.22169
• Sterimol/B4: 5.97025
• Sterimol/L: 13.9453

Surface and Volume Properties

• Accessible surface: 500.202
• Positive charged surface: 343.91
• Negative charged surface: 156.292
• Volume: 280.125
• Hydrophobic surface: 414.529
• Hydrophilic surface: 85.673

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