PUBCHEM-ZINC06614847

MMsINC code: MMs03820020

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₃
• SMILES: o1cccc1C(N1CC(CCC1)C(O)=O)c1ccncc1C
• InChI: InChI=1/C17H20N2O3/c1-12-10-18-7-6-14(12)16(15-5-3-9-22-15)19-8-2-4-13(11-19)17(20)21/h3,5-7,9-10,13,16H,2,4,8,11H2,1H3,(H,20,21)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=58.3567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.358 g/mol
• logS: -1.98283
• SlogP: 2.96452
• Reactive groups: 0

Topological Properties

• Globularity: 0.198668
• Sterimol/B1: 2.0718
• Sterimol/B2: 3.91553
• Sterimol/B3: 6.02513
• Sterimol/B4: 6.45851
• Sterimol/L: 12.5986

Surface and Volume Properties

• Accessible surface: 522.702
• Positive charged surface: 352.698
• Negative charged surface: 170.003
• Volume: 291.875
• Hydrophobic surface: 409.792
• Hydrophilic surface: 112.91

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