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APOLLO-ZINC01682844

MMsINC code: MMs00049775

Type: Neutral
Formula: C₆H₄FNO₂

SMILES:

Fc1ncc(cc1)C(O)=O

InChI:

InChI=1/C6H4FNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0068 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.101 g/mol	logS: -0.70238	SlogP: 0.9189	Reactive groups: 0

Topological Properties
Globularity: 2.42003e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 2.52167
Sterimol/B4: 4.63754	Sterimol/L: 10.0344

Surface and Volume Properties
Accessible surface: 282.555	Positive charged surface: 149.184	Negative charged surface: 133.371	Volume: 115.75
Hydrophobic surface: 155.922	Hydrophilic surface: 126.633

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

MMs00049776
APOLLO-ZINC01682844