MMsINC Database Search


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MMsINC code: MMs00005075

Type: Neutral
Formula: C₁₁H₁₃ClN+

SMILES:

Clc1ccc(cc1)C=1CC[NH2+]CC=1

InChI:

InChI=1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8167 kcal/mol

Physical Properties
Molecular Weight: 194.685 g/mol	logS: -2.38145	SlogP: 1.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0790974	Sterimol/B1: 2.39483	Sterimol/B2: 2.46584	Sterimol/B3: 3.71266
Sterimol/B4: 4.58565	Sterimol/L: 13.1834

Surface and Volume Properties
Accessible surface: 400.042	Positive charged surface: 254.42	Negative charged surface: 145.622	Volume: 195
Hydrophobic surface: 331.324	Hydrophilic surface: 68.718

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

MMs00005076
ACROSORGANICS-ZINC00155174