MMsINC Database Search


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MMsINC code: MMs00656688

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₂

SMILES:

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

InChI:

InChI=1/C16H12ClF3N2O2/c17-13-7-2-1-6-12(13)15(24)21-9-14(23)22-11-5-3-4-10(8-11)16(18,19)20/h1-8H,9H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1547 kcal/mol

Physical Properties
Molecular Weight: 356.731 g/mol	logS: -5.31828	SlogP: 4.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0196266	Sterimol/B1: 2.62548	Sterimol/B2: 3.23352	Sterimol/B3: 3.33118
Sterimol/B4: 6.49534	Sterimol/L: 18.0929

Surface and Volume Properties
Accessible surface: 566.771	Positive charged surface: 238.636	Negative charged surface: 328.135	Volume: 288.75
Hydrophobic surface: 381.067	Hydrophilic surface: 185.704

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.