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APOLLO-ZINC02243241

MMsINC code: MMs00051175

Type: Neutral
Formula: C₈H₄FNO₂

SMILES:

Fc1ccc(cc1C#N)C(O)=O

InChI:

InChI=1/C8H4FNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0218 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.123 g/mol	logS: -2.00019	SlogP: 1.39558	Reactive groups: 0

Topological Properties
Globularity: 1.71301e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 3.06508
Sterimol/B4: 5.25242	Sterimol/L: 10.9695

Surface and Volume Properties
Accessible surface: 323.312	Positive charged surface: 149.289	Negative charged surface: 174.023	Volume: 139.5
Hydrophobic surface: 152.608	Hydrophilic surface: 170.704

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

MMs00051176
APOLLO-ZINC02243241