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ALFAAESAR-ZINC02560132

MMsINC code: MMs00023681

Type: Neutral
Formula: C₈H₉F₂NO

SMILES:

FC(F)Oc1ccc(cc1)CN

InChI:

InChI=1/C8H9F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0529 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.162 g/mol	logS: -1.18405	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.0600893	Sterimol/B1: 2.51878	Sterimol/B2: 2.73419	Sterimol/B3: 2.96715
Sterimol/B4: 4.83703	Sterimol/L: 11.8015

Surface and Volume Properties
Accessible surface: 348.744	Positive charged surface: 205.963	Negative charged surface: 142.78	Volume: 151.375
Hydrophobic surface: 187.866	Hydrophilic surface: 160.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00023682
ALFAAESAR-ZINC02560132