PUBCHEM-ZINC06391741

MMsINC code: MMs03703190

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₃
• SMILES: o1cccc1C(N1CC(CCC1)C(O)=O)c1ncccc1C
• InChI: InChI=1/C17H20N2O3/c1-12-5-2-8-18-15(12)16(14-7-4-10-22-14)19-9-3-6-13(11-19)17(20)21/h2,4-5,7-8,10,13,16H,3,6,9,11H2,1H3,(H,20,21)/t13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=68.147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.358 g/mol
• logS: -2.13575
• SlogP: 2.96452
• Reactive groups: 0

Topological Properties

• Globularity: 0.233813
• Sterimol/B1: 2.02776
• Sterimol/B2: 4.0966
• Sterimol/B3: 6.64499
• Sterimol/B4: 6.81086
• Sterimol/L: 12.3042

Surface and Volume Properties

• Accessible surface: 531.486
• Positive charged surface: 342.208
• Negative charged surface: 189.278
• Volume: 291.5
• Hydrophobic surface: 431.961
• Hydrophilic surface: 99.525

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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