MMsINC Database Search


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MMsINC code: MMs00525994

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H15FN2O2/c18-14-8-4-5-9-15(14)20-11-12(10-16(20)21)17(22)19-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0745 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -3.55963	SlogP: 2.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0749083	Sterimol/B1: 3.25051	Sterimol/B2: 3.51788	Sterimol/B3: 3.75666
Sterimol/B4: 6.48712	Sterimol/L: 15.7115

Surface and Volume Properties
Accessible surface: 521.026	Positive charged surface: 299.433	Negative charged surface: 221.593	Volume: 276.625
Hydrophobic surface: 457.397	Hydrophilic surface: 63.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.