MMsINC Database Search


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MMsINC code: MMs01628521

Type: Neutral
Formula: C₁₅H₁₃F₂NO₂

SMILES:

Fc1cc(C)c(NC(=O)COc2ccc(F)cc2)cc1

InChI:

InChI=1/C15H13F2NO2/c1-10-8-12(17)4-7-14(10)18-15(19)9-20-13-5-2-11(16)3-6-13/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1015 kcal/mol

Physical Properties
Molecular Weight: 277.27 g/mol	logS: -4.18212	SlogP: 3.29072	Reactive groups: 0

Topological Properties
Globularity: 0.0132024	Sterimol/B1: 2.0184	Sterimol/B2: 2.17986	Sterimol/B3: 2.9531
Sterimol/B4: 6.72789	Sterimol/L: 16.776

Surface and Volume Properties
Accessible surface: 502.528	Positive charged surface: 265.866	Negative charged surface: 236.662	Volume: 251.625
Hydrophobic surface: 458.204	Hydrophilic surface: 44.324

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.