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MMsINC code: MMs00056085

Type: Neutral
Formula: C₈H₇F₂NO₂

SMILES:

Fc1cc(F)ccc1C(N)C(O)=O

InChI:

InChI=1/C8H7F2NO2/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0372 kcal/mol

Physical Properties
Molecular Weight: 187.145 g/mol	logS: -1.6356	SlogP: 1.1447	Reactive groups: 0

Topological Properties
Globularity: 0.152222	Sterimol/B1: 2.56949	Sterimol/B2: 2.67442	Sterimol/B3: 3.46809
Sterimol/B4: 4.72504	Sterimol/L: 10.0199

Surface and Volume Properties
Accessible surface: 339.234	Positive charged surface: 171.447	Negative charged surface: 167.786	Volume: 152.875
Hydrophobic surface: 200.917	Hydrophilic surface: 138.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00056086
APOLLO-ZINC03676933