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APOLLO-ZINC02243180

MMsINC code: MMs00051139

Type: Neutral
Formula: C₈H₈FNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0583 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.155 g/mol	logS: -1.43161	SlogP: 1.03497	Reactive groups: 0

Topological Properties
Globularity: 0.0868391	Sterimol/B1: 3.08193	Sterimol/B2: 3.18008	Sterimol/B3: 3.49047
Sterimol/B4: 4.56287	Sterimol/L: 10.8414

Surface and Volume Properties
Accessible surface: 343.033	Positive charged surface: 205.121	Negative charged surface: 137.913	Volume: 149.625
Hydrophobic surface: 187.276	Hydrophilic surface: 155.757

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00051140
APOLLO-ZINC02243180