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MMsINC code: MMs03220384

Type: Neutral
Formula: C₉H₉F₂NO₂

SMILES:

FC(F)(C(N)c1ccccc1)C(O)=O

InChI:

InChI=1/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9245 kcal/mol

Physical Properties
Molecular Weight: 201.172 g/mol	logS: -1.74898	SlogP: 1.9217	Reactive groups: 0

Topological Properties
Globularity: 0.111865	Sterimol/B1: 2.67351	Sterimol/B2: 3.57735	Sterimol/B3: 3.78594
Sterimol/B4: 3.80327	Sterimol/L: 12.1258

Surface and Volume Properties
Accessible surface: 367.248	Positive charged surface: 175.938	Negative charged surface: 191.31	Volume: 169.5
Hydrophobic surface: 185.37	Hydrophilic surface: 181.878

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

MMs03220385
PUBCHEM-ZINC05175274