PUBCHEM-ZINC06715180

MMsINC code: MMs03848661

• Type: Neutral
• Formula: C₁₈H₁₉FN₂O₃
• SMILES: Fc1cc(C(N2CCCC2C(O)=O)c2ncccc2)c(OC)cc1
• InChI: InChI=1/C18H19FN2O3/c1-24-16-8-7-12(19)11-13(16)17(14-5-2-3-9-20-14)21-10-4-6-15(21)18(22)23/h2-3,5,7-9,11,15,17H,4,6,10H2,1H3,(H,22,23)/t15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=122.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.359 g/mol
• logS: -2.81259
• SlogP: 2.9632
• Reactive groups: 0

Topological Properties

• Globularity: 0.346185
• Sterimol/B1: 2.48444
• Sterimol/B2: 5.48257
• Sterimol/B3: 6.26152
• Sterimol/B4: 7.12036
• Sterimol/L: 11.612

Surface and Volume Properties

• Accessible surface: 522.94
• Positive charged surface: 360.706
• Negative charged surface: 162.233
• Volume: 303
• Hydrophobic surface: 466.866
• Hydrophilic surface: 56.074

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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