MMsINC Database Search


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MMsINC code: MMs00465920

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

ClC(C(=O)N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6256 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.40228	SlogP: 1.5473	Reactive groups: 0

Topological Properties
Globularity: 0.114294	Sterimol/B1: 2.39756	Sterimol/B2: 3.60749	Sterimol/B3: 3.73094
Sterimol/B4: 4.69309	Sterimol/L: 10.5559

Surface and Volume Properties
Accessible surface: 347.243	Positive charged surface: 164.475	Negative charged surface: 182.768	Volume: 153.625
Hydrophobic surface: 188.17	Hydrophilic surface: 159.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.