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ENAMINE-ZINC02170325

MMsINC code: MMs01248345

Type: Neutral
Formula: C₈H₁₀ClFN+

SMILES:

Clc1cccc(F)c1C[NH2+]C

InChI:

InChI=1/C8H9ClFN/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4,11H,5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.99691 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.626 g/mol	logS: -2.13026	SlogP: 1.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0665002	Sterimol/B1: 2.40546	Sterimol/B2: 3.24046	Sterimol/B3: 3.9431
Sterimol/B4: 4.66143	Sterimol/L: 11.1045

Surface and Volume Properties
Accessible surface: 354.066	Positive charged surface: 213.543	Negative charged surface: 140.523	Volume: 161.75
Hydrophobic surface: 298.147	Hydrophilic surface: 55.919

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

MMs01248346
ENAMINE-ZINC02170325