MMsINC Database Search


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MMsINC code: MMs03051402

Type: Ionized
Formula: C₉H₁₃ClN+

SMILES:

Clc1ccc(cc1C)C([NH3+])C

InChI:

InChI=1/C9H12ClN/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5,7H,11H2,1-2H3/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5013 kcal/mol

Physical Properties
Molecular Weight: 170.663 g/mol	logS: -2.24738	SlogP: 2.04682	Reactive groups: 0

Topological Properties
Globularity: 0.130498	Sterimol/B1: 2.52819	Sterimol/B2: 3.3288	Sterimol/B3: 3.44083
Sterimol/B4: 5.69296	Sterimol/L: 10.957

Surface and Volume Properties
Accessible surface: 374.998	Positive charged surface: 228.996	Negative charged surface: 146.002	Volume: 176
Hydrophobic surface: 292.446	Hydrophilic surface: 82.552

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

search links for this molecule:

Parent related molecule:

MMs03051401
PUBCHEM-ZINC03705636