MMsINC Database Search


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MMsINC code: MMs03007953

Type: Neutral
Formula: C₁₂H₁₁ClN+

SMILES:

Clc1ccc(cc1)C[n+]1ccccc1

InChI:

InChI=1/C12H11ClN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9356 kcal/mol

Physical Properties
Molecular Weight: 204.68 g/mol	logS: -2.49855	SlogP: 2.9422	Reactive groups: 0

Topological Properties
Globularity: 0.154659	Sterimol/B1: 2.83335	Sterimol/B2: 3.6227	Sterimol/B3: 3.62283
Sterimol/B4: 4.64198	Sterimol/L: 12.7508

Surface and Volume Properties
Accessible surface: 408.845	Positive charged surface: 218.728	Negative charged surface: 190.118	Volume: 201.75
Hydrophobic surface: 374.439	Hydrophilic surface: 34.406

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.