MMsINC Database Search


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MMsINC code: MMs00005072

Type: Neutral
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1ccc(cc1)C([NH3+])c1ccccc1

InChI:

InChI=1/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4327 kcal/mol

Physical Properties
Molecular Weight: 218.707 g/mol	logS: -3.5276	SlogP: 2.7668	Reactive groups: 0

Topological Properties
Globularity: 0.239802	Sterimol/B1: 2.76127	Sterimol/B2: 3.75166	Sterimol/B3: 3.85238
Sterimol/B4: 5.53257	Sterimol/L: 13.1687

Surface and Volume Properties
Accessible surface: 435.523	Positive charged surface: 232.432	Negative charged surface: 203.092	Volume: 219.25
Hydrophobic surface: 376.34	Hydrophilic surface: 59.183

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

MMs00005073
ACROSORGANICS-ZINC00155170