MMsINC Database Search


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MMsINC code: MMs01460180

Type: Neutral
Formula: C₁₆H₁₃ClF₄N₂O₂

SMILES:

ClC1=CC(=CN(CC(=O)NC(C)c2ccc(F)cc2)C1=O)C(F)(F)F

InChI:

InChI=1/C16H13ClF4N2O2/c1-9(10-2-4-12(18)5-3-10)22-14(24)8-23-7-11(16(19,20)21)6-13(17)15(23)25/h2-7,9H,8H2,1H3,(H,22,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0316 kcal/mol

Physical Properties
Molecular Weight: 376.737 g/mol	logS: -5.07042	SlogP: 4.0383	Reactive groups: 0

Topological Properties
Globularity: 0.0825434	Sterimol/B1: 2.34267	Sterimol/B2: 3.1156	Sterimol/B3: 5.09614
Sterimol/B4: 6.59141	Sterimol/L: 16.094

Surface and Volume Properties
Accessible surface: 585.281	Positive charged surface: 229.502	Negative charged surface: 355.78	Volume: 299.375
Hydrophobic surface: 394.289	Hydrophilic surface: 190.992

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.