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ALFAAESAR-ZINC00156097

MMsINC code: MMs00020028

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1cc(ccc1O)CC(O)=O

InChI:

InChI=1/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.34878	SlogP: 1.15837	Reactive groups: 0

Topological Properties
Globularity: 0.0876455	Sterimol/B1: 2.43843	Sterimol/B2: 2.64966	Sterimol/B3: 3.51308
Sterimol/B4: 5.05082	Sterimol/L: 11.3529

Surface and Volume Properties
Accessible surface: 339.944	Positive charged surface: 193.493	Negative charged surface: 146.452	Volume: 144.75
Hydrophobic surface: 193.857	Hydrophilic surface: 146.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00020029
ALFAAESAR-ZINC00156097