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APOLLO-ZINC02243180

MMsINC code: MMs00051140

Type: Ionized
Formula: C₈H₇FNO₂-

SMILES:

Fc1ccc(N)cc1CC(=O)[O-]

InChI:

InChI=1/C8H8FNO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6453 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.147 g/mol	logS: -1.69206	SlogP: -0.29973	Reactive groups: 0

Topological Properties
Globularity: 0.0760247	Sterimol/B1: 3.05202	Sterimol/B2: 3.25566	Sterimol/B3: 3.54702
Sterimol/B4: 4.73351	Sterimol/L: 9.87852

Surface and Volume Properties
Accessible surface: 334.376	Positive charged surface: 169.255	Negative charged surface: 165.121	Volume: 146.375
Hydrophobic surface: 186.294	Hydrophilic surface: 148.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00051139
APOLLO-ZINC02243180