MMsINC Database Search


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MMsINC code: MMs01719853

Type: Neutral
Formula: C₁₆H₁₂F₅NO

SMILES:

Fc1cc(cc(F)c1)C(=O)NCCc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H12F5NO/c17-13-7-11(8-14(18)9-13)15(23)22-6-5-10-1-3-12(4-2-10)16(19,20)21/h1-4,7-9H,5-6H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4043 kcal/mol

Physical Properties
Molecular Weight: 329.268 g/mol	logS: -5.00689	SlogP: 4.26757	Reactive groups: 0

Topological Properties
Globularity: 0.0435232	Sterimol/B1: 2.41994	Sterimol/B2: 3.63817	Sterimol/B3: 4.37845
Sterimol/B4: 4.816	Sterimol/L: 17.7389

Surface and Volume Properties
Accessible surface: 537.868	Positive charged surface: 219.536	Negative charged surface: 318.332	Volume: 269.625
Hydrophobic surface: 390.994	Hydrophilic surface: 146.874

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