PUBCHEM-ZINC00486874

MMsINC code: MMs02691989

• Type: Neutral
• Formula: C₁₆H₂₁NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)NC(C)c1ccccc1
• InChI: InChI=1/C16H21NO3/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(19)20/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/t11-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=38.2805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.348 g/mol
• logS: -2.94984
• SlogP: 2.8503
• Reactive groups: 0

Topological Properties

• Globularity: 0.135268
• Sterimol/B1: 2.23556
• Sterimol/B2: 3.87589
• Sterimol/B3: 5.60074
• Sterimol/B4: 5.90409
• Sterimol/L: 13.9061

Surface and Volume Properties

• Accessible surface: 503.633
• Positive charged surface: 322.843
• Negative charged surface: 180.79
• Volume: 274.375
• Hydrophobic surface: 388.984
• Hydrophilic surface: 114.649

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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