MMsINC Database Search


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MMsINC code: MMs00850158

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccc(N2C3(Oc4c(C(NC2=O)C3)cccc4)C)cc1

InChI:

InChI=1/C17H15FN2O2/c1-17-10-14(13-4-2-3-5-15(13)22-17)19-16(21)20(17)12-8-6-11(18)7-9-12/h2-9,14H,10H2,1H3,(H,19,21)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1061 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.31808	SlogP: 3.6908	Reactive groups: 0

Topological Properties
Globularity: 0.177739	Sterimol/B1: 2.41309	Sterimol/B2: 3.23957	Sterimol/B3: 5.81218
Sterimol/B4: 6.27125	Sterimol/L: 13.841

Surface and Volume Properties
Accessible surface: 482.529	Positive charged surface: 276.869	Negative charged surface: 205.66	Volume: 270.75
Hydrophobic surface: 402.21	Hydrophilic surface: 80.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.