MMsINC Database Search


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MMsINC code: MMs01509248

Type: Neutral
Formula: C₁₆H₁₃F₂NO₂

SMILES:

Fc1cc(F)ccc1NC(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C16H13F2NO2/c1-21-15-5-3-2-4-11(15)6-9-16(20)19-14-8-7-12(17)10-13(14)18/h2-10H,1H3,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5546 kcal/mol

Physical Properties
Molecular Weight: 289.281 g/mol	logS: -4.50103	SlogP: 3.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0125029	Sterimol/B1: 2.36487	Sterimol/B2: 2.53624	Sterimol/B3: 3.01332
Sterimol/B4: 7.42109	Sterimol/L: 16.4595

Surface and Volume Properties
Accessible surface: 520.81	Positive charged surface: 287.83	Negative charged surface: 232.979	Volume: 262.875
Hydrophobic surface: 474.343	Hydrophilic surface: 46.467

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

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.