MMsINC Database Search


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MMsINC code: MMs01043553

Type: Neutral
Formula: C₁₉H₁₃F₂NO

SMILES:

Fc1cc(cc(F)c1)C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13F2NO/c20-13-7-12(8-14(21)9-13)17-10-18(23)22-19-15-4-2-1-3-11(15)5-6-16(17)19/h1-9,17H,10H2,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8606 kcal/mol

Physical Properties
Molecular Weight: 309.315 g/mol	logS: -5.76306	SlogP: 4.5921	Reactive groups: 0

Topological Properties
Globularity: 0.203811	Sterimol/B1: 3.40956	Sterimol/B2: 4.37264	Sterimol/B3: 5.22982
Sterimol/B4: 5.47295	Sterimol/L: 13.949

Surface and Volume Properties
Accessible surface: 504.597	Positive charged surface: 234.197	Negative charged surface: 259.328	Volume: 276.875
Hydrophobic surface: 450.889	Hydrophilic surface: 53.708

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