MMsINC Database Search


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MMsINC code: MMs00446516

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

ClCC(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C8H8ClNO2/c9-5-8(12)10-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5151 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.9903	SlogP: 1.5695	Reactive groups: 1

Topological Properties
Globularity: 0.026466	Sterimol/B1: 2.42298	Sterimol/B2: 2.79718	Sterimol/B3: 2.89712
Sterimol/B4: 4.84712	Sterimol/L: 12.5872

Surface and Volume Properties
Accessible surface: 370.384	Positive charged surface: 192.661	Negative charged surface: 177.724	Volume: 162.375
Hydrophobic surface: 203.518	Hydrophilic surface: 166.866

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.