MMsINC Database Search


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MMsINC code: MMs01293253

Type: Neutral
Formula: C₉H₈Cl₂FNO

SMILES:

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

InChI:

InChI=1/C9H8Cl2FNO/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)=49.1503 kcal/mol

Physical Properties
Molecular Weight: 236.073 g/mol	logS: -3.49718	SlogP: 3.09	Reactive groups: 0

Topological Properties
Globularity: 0.114016	Sterimol/B1: 3.18788	Sterimol/B2: 3.60247	Sterimol/B3: 3.71732
Sterimol/B4: 3.82135	Sterimol/L: 13.4388

Surface and Volume Properties
Accessible surface: 417.346	Positive charged surface: 147.61	Negative charged surface: 269.736	Volume: 193.5
Hydrophobic surface: 217.429	Hydrophilic surface: 199.917

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.