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ALFAAESAR-ZINC02574998

MMsINC code: MMs00024046

Type: Neutral
Formula: C₇H₇ClF₂N+

SMILES:

Clc1ccc(F)c(C[NH3+])c1F

InChI:

InChI=1/C7H6ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H,3,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.27921 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.589 g/mol	logS: -2.34966	SlogP: 1.6265	Reactive groups: 0

Topological Properties
Globularity: 0.0557918	Sterimol/B1: 2.57154	Sterimol/B2: 2.99772	Sterimol/B3: 3.01968
Sterimol/B4: 6.02872	Sterimol/L: 9.96171

Surface and Volume Properties
Accessible surface: 333.738	Positive charged surface: 177.252	Negative charged surface: 156.485	Volume: 144.5
Hydrophobic surface: 261.697	Hydrophilic surface: 72.041

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

MMs00024047
ALFAAESAR-ZINC02574998