MMsINC Database Search


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MMsINC code: MMs01524129

Type: Neutral
Formula: C₁₆H₁₃F₂NO₂

SMILES:

Fc1ccc(F)cc1NC(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C16H13F2NO2/c1-21-13-4-2-3-11(9-13)5-8-16(20)19-15-10-12(17)6-7-14(15)18/h2-10H,1H3,(H,19,20)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9386 kcal/mol

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

Topological Properties
Globularity: 0.00934455	Sterimol/B1: 2.38599	Sterimol/B2: 2.83014	Sterimol/B3: 3.30577
Sterimol/B4: 5.08999	Sterimol/L: 18.1783

Surface and Volume Properties
Accessible surface: 525.807	Positive charged surface: 288.848	Negative charged surface: 236.959	Volume: 261.875
Hydrophobic surface: 470.582	Hydrophilic surface: 55.225

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.