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APOLLO-ZINC04240280

MMsINC code: MMs00056956

Type: Neutral
Formula: C₇H₆FNO₂

SMILES:

Fc1ccc(N)cc1C(O)=O

InChI:

InChI=1/C7H6FNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2846 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.128 g/mol	logS: -1.37014	SlogP: 1.1061	Reactive groups: 0

Topological Properties
Globularity: 2.32615e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09824	Sterimol/B3: 3.51768
Sterimol/B4: 4.58109	Sterimol/L: 9.59812

Surface and Volume Properties
Accessible surface: 309.941	Positive charged surface: 176.697	Negative charged surface: 133.245	Volume: 132.75
Hydrophobic surface: 156.526	Hydrophilic surface: 153.415

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

MMs00056957
APOLLO-ZINC04240280