MMsINC Database Search


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MMsINC code: MMs03620425

Type: Neutral
Formula: C₉H₈ClF₂NO

SMILES:

ClCC(=O)Nc1ccc(cc1)C(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6135 kcal/mol

Physical Properties
Molecular Weight: 219.618 g/mol	logS: -2.85392	SlogP: 2.897	Reactive groups: 1

Topological Properties
Globularity: 0.0296156	Sterimol/B1: 2.28192	Sterimol/B2: 2.49266	Sterimol/B3: 3.03588
Sterimol/B4: 5.07871	Sterimol/L: 12.969

Surface and Volume Properties
Accessible surface: 394.043	Positive charged surface: 173.524	Negative charged surface: 220.519	Volume: 177
Hydrophobic surface: 205.439	Hydrophilic surface: 188.604

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.