MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC01697891

MMsINC code: MMs01243452

Type: Neutral
Formula: C₈H₁₁ClN+

SMILES:

Clc1ccccc1C([NH3+])C

InChI:

InChI=1/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.636 g/mol	logS: -2.08691	SlogP: 1.7384	Reactive groups: 0

Topological Properties
Globularity: 0.105109	Sterimol/B1: 2.3185	Sterimol/B2: 2.69455	Sterimol/B3: 3.47286
Sterimol/B4: 5.85942	Sterimol/L: 10.2215

Surface and Volume Properties
Accessible surface: 342.924	Positive charged surface: 197.935	Negative charged surface: 144.989	Volume: 157
Hydrophobic surface: 267.737	Hydrophilic surface: 75.187

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:

Ions/Tautomers related molecules

MMs01243453
ENAMINE-ZINC01697891