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NCID-ZINC01732260

MMsINC code: MMs02355024

Type: Ionized
Formula: C₇H₅FNO₃-

SMILES:

Fc1ccc(OCC(=O)[O-])nc1

InChI:

InChI=1/C7H6FNO3/c8-5-1-2-6(9-3-5)12-4-7(10)11/h1-3H,4H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1202 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.119 g/mol	logS: -1.03965	SlogP: -0.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0388892	Sterimol/B1: 2.85953	Sterimol/B2: 2.95249	Sterimol/B3: 2.9539
Sterimol/B4: 4.83957	Sterimol/L: 11.4205

Surface and Volume Properties
Accessible surface: 338.187	Positive charged surface: 174.446	Negative charged surface: 163.741	Volume: 136.25
Hydrophobic surface: 214.703	Hydrophilic surface: 123.484

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

search links for this molecule:

Parent related molecule:

MMs02355023
NCID-ZINC01732260