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ALFAAESAR-ZINC04255934

MMsINC code: MMs00024626

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1ccc(cc1OC)C(O)=O

InChI:

InChI=1/C8H7FO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1552 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.69964	SlogP: 1.5325	Reactive groups: 0

Topological Properties
Globularity: 0.0167248	Sterimol/B1: 2.37418	Sterimol/B2: 2.37494	Sterimol/B3: 3.22552
Sterimol/B4: 5.65763	Sterimol/L: 10.7672

Surface and Volume Properties
Accessible surface: 339.91	Positive charged surface: 204.913	Negative charged surface: 134.997	Volume: 145.625
Hydrophobic surface: 235.673	Hydrophilic surface: 104.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00024627
ALFAAESAR-ZINC04255934