VITASM-ZINC04784854

MMsINC code: MMs03965729

• Type: Neutral
• Formula: C₁₆H₂₁NO₃
• SMILES: OC(=O)CC(CC(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C16H21NO3/c1-11(10-16(19)20)9-15(18)17-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,17,18)(H,19,20)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=45.1219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.348 g/mol
• logS: -2.90854
• SlogP: 2.77657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583505
• Sterimol/B1: 2.09474
• Sterimol/B2: 3.48719
• Sterimol/B3: 4.3985
• Sterimol/B4: 6.48475
• Sterimol/L: 15.7033

Surface and Volume Properties

• Accessible surface: 522.315
• Positive charged surface: 350.595
• Negative charged surface: 171.72
• Volume: 271.875
• Hydrophobic surface: 382.864
• Hydrophilic surface: 139.451

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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