MMsINC Database Search


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MMsINC code: MMs03252402

Type: Neutral
Formula: C₉H₁₃ClN+

SMILES:

ClCC([n+]1ccccc1)(C)C

InChI:

InChI=1/C9H13ClN/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6257 kcal/mol

Physical Properties
Molecular Weight: 170.663 g/mol	logS: -1.41606	SlogP: 2.2595	Reactive groups: 1

Topological Properties
Globularity: 0.196103	Sterimol/B1: 2.13998	Sterimol/B2: 3.61826	Sterimol/B3: 3.6298
Sterimol/B4: 5.10472	Sterimol/L: 11.1387

Surface and Volume Properties
Accessible surface: 358.861	Positive charged surface: 210.213	Negative charged surface: 148.649	Volume: 173.375
Hydrophobic surface: 248.849	Hydrophilic surface: 110.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.