MMsINC Database Search


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MMsINC code: MMs02800885

Type: Neutral
Formula: C₉H₈ClF₂NO

SMILES:

ClC(F)(F)C(=O)NCc1ccccc1

InChI:

InChI=1/C9H8ClF2NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7493 kcal/mol

Physical Properties
Molecular Weight: 219.618 g/mol	logS: -3.05559	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.109601	Sterimol/B1: 2.57743	Sterimol/B2: 3.61744	Sterimol/B3: 3.61862
Sterimol/B4: 3.73556	Sterimol/L: 13.4432

Surface and Volume Properties
Accessible surface: 402.451	Positive charged surface: 153.666	Negative charged surface: 248.785	Volume: 180.75
Hydrophobic surface: 218.628	Hydrophilic surface: 183.823

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.