PUBCHEM-ZINC06256334

MMsINC code: MMs03641801

• Type: Neutral
• Formula: C₁₉H₂₁FN₂O₂
• SMILES: Fc1ccccc1C(N1CCCCC1C(O)=O)c1ncc(cc1)C
• InChI: InChI=1/C19H21FN2O2/c1-13-9-10-16(21-12-13)18(14-6-2-3-7-15(14)20)22-11-5-4-8-17(22)19(23)24/h2-3,6-7,9-10,12,17-18H,4-5,8,11H2,1H3,(H,23,24)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=102.588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.387 g/mol
• logS: -3.12445
• SlogP: 3.65312
• Reactive groups: 0

Topological Properties

• Globularity: 0.419935
• Sterimol/B1: 3.47765
• Sterimol/B2: 4.0965
• Sterimol/B3: 5.82683
• Sterimol/B4: 8.45103
• Sterimol/L: 12.2144

Surface and Volume Properties

• Accessible surface: 554.792
• Positive charged surface: 349.242
• Negative charged surface: 205.55
• Volume: 311.625
• Hydrophobic surface: 477.298
• Hydrophilic surface: 77.494

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