MMsINC Database Search


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MMsINC code: MMs00048082

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

ClCC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C9H10ClNO2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1936 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.40263	SlogP: 1.8725	Reactive groups: 1

Topological Properties
Globularity: 0.0241389	Sterimol/B1: 2.63937	Sterimol/B2: 2.72336	Sterimol/B3: 3.63748
Sterimol/B4: 4.11429	Sterimol/L: 14.25

Surface and Volume Properties
Accessible surface: 397.67	Positive charged surface: 237.92	Negative charged surface: 159.75	Volume: 181.875
Hydrophobic surface: 269.866	Hydrophilic surface: 127.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.