CHEMBRIDGE-ZINC03843337

MMsINC code: MMs00754815

• Type: Neutral
• Formula: C₁₇H₂₃NO₃
• SMILES: OC(=O)C1CCCCC1C(=O)NCC(C)c1ccccc1
• InChI: InChI=1/C17H23NO3/c1-12(13-7-3-2-4-8-13)11-18-16(19)14-9-5-6-10-15(14)17(20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/t12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=46.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.375 g/mol
• logS: -2.88587
• SlogP: 2.7973
• Reactive groups: 0

Topological Properties

• Globularity: 0.119353
• Sterimol/B1: 2.05198
• Sterimol/B2: 4.83498
• Sterimol/B3: 4.9486
• Sterimol/B4: 5.85171
• Sterimol/L: 14.7319

Surface and Volume Properties

• Accessible surface: 540.301
• Positive charged surface: 357.674
• Negative charged surface: 182.627
• Volume: 292.375
• Hydrophobic surface: 424.599
• Hydrophilic surface: 115.702

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