MMsINC Database Search


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MMsINC code: MMs01399662

Type: Neutral
Formula: C₁₆H₁₄F₃NO₂

SMILES:

Fc1ccc(cc1)C(NC(=O)c1cc(OC(F)F)ccc1)C

InChI:

InChI=1/C16H14F3NO2/c1-10(11-5-7-13(17)8-6-11)20-15(21)12-3-2-4-14(9-12)22-16(18)19/h2-10,16H,1H3,(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7323 kcal/mol

Physical Properties
Molecular Weight: 309.287 g/mol	logS: -4.05535	SlogP: 4.4335	Reactive groups: 0

Topological Properties
Globularity: 0.052563	Sterimol/B1: 2.18077	Sterimol/B2: 2.30874	Sterimol/B3: 4.79445
Sterimol/B4: 6.25114	Sterimol/L: 16.5353

Surface and Volume Properties
Accessible surface: 527.528	Positive charged surface: 258.477	Negative charged surface: 269.05	Volume: 271.125
Hydrophobic surface: 386.105	Hydrophilic surface: 141.423

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.