MMsINC Database Search


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MMsINC code: MMs01781706

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

ClC(=O)C(N)c1ccccc1

InChI:

InChI=1/C8H8ClNO/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7H,10H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4355 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.20239	SlogP: 1.8128	Reactive groups: 1

Topological Properties
Globularity: 0.142303	Sterimol/B1: 3.19149	Sterimol/B2: 3.5258	Sterimol/B3: 3.7995
Sterimol/B4: 4.28926	Sterimol/L: 9.70777

Surface and Volume Properties
Accessible surface: 342.997	Positive charged surface: 148.613	Negative charged surface: 194.384	Volume: 154.25
Hydrophobic surface: 187.822	Hydrophilic surface: 155.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.