MMsINC Database Search


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MMsINC code: MMs01372797

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₂O₂

SMILES:

Clc1ccccc1C(=O)NCCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N2O2/c18-14-7-2-1-6-13(14)16(25)22-9-8-15(24)23-12-5-3-4-11(10-12)17(19,20)21/h1-7,10H,8-9H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8744 kcal/mol

Physical Properties
Molecular Weight: 370.758 g/mol	logS: -5.2002	SlogP: 4.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0145085	Sterimol/B1: 2.52001	Sterimol/B2: 2.56415	Sterimol/B3: 3.72086
Sterimol/B4: 6.37615	Sterimol/L: 19.6798

Surface and Volume Properties
Accessible surface: 596.198	Positive charged surface: 268.355	Negative charged surface: 327.842	Volume: 307
Hydrophobic surface: 420.46	Hydrophilic surface: 175.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.