MMsINC Database Search


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MMsINC code: MMs01072221

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

ClCC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C10H12ClNO2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0191 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.72984	SlogP: 2.2626	Reactive groups: 1

Topological Properties
Globularity: 0.0217249	Sterimol/B1: 2.56657	Sterimol/B2: 2.79087	Sterimol/B3: 3.65649
Sterimol/B4: 4.04297	Sterimol/L: 15.3318

Surface and Volume Properties
Accessible surface: 433.162	Positive charged surface: 252.604	Negative charged surface: 180.558	Volume: 198.125
Hydrophobic surface: 288.213	Hydrophilic surface: 144.949

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.