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ENAMINE-ZINC00161986

MMsINC code: MMs01225925

Type: Neutral
Formula: C₈H₁₁ClN+

SMILES:

Clc1cc(ccc1)C[NH2+]C

InChI:

InChI=1/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7572 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.636 g/mol	logS: -1.83528	SlogP: 1.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0731348	Sterimol/B1: 2.46155	Sterimol/B2: 3.08417	Sterimol/B3: 3.79017
Sterimol/B4: 4.57227	Sterimol/L: 11.0064

Surface and Volume Properties
Accessible surface: 358.106	Positive charged surface: 225.785	Negative charged surface: 132.32	Volume: 158.25
Hydrophobic surface: 296.471	Hydrophilic surface: 61.635

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

MMs01225926
ENAMINE-ZINC00161986