MMsINC Database Search


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MMsINC code: MMs03051404

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5006 kcal/mol

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

Topological Properties
Globularity: 0.130511	Sterimol/B1: 2.52837	Sterimol/B2: 3.32909	Sterimol/B3: 3.44101
Sterimol/B4: 5.69393	Sterimol/L: 10.956

Surface and Volume Properties
Accessible surface: 374.657	Positive charged surface: 229.686	Negative charged surface: 144.971	Volume: 176
Hydrophobic surface: 293.065	Hydrophilic surface: 81.592

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:

MMs03051403
PUBCHEM-ZINC03705637