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MMsINC code: MMs02145190

Type: Neutral
Formula: C₁₂H₁₄FNO₃

SMILES:

Fc1cccc(NC(=O)C(C)(C)C)c1C(O)=O

InChI:

InChI=1/C12H14FNO3/c1-12(2,3)11(17)14-8-6-4-5-7(13)9(8)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7848 kcal/mol

Physical Properties
Molecular Weight: 239.246 g/mol	logS: -2.46402	SlogP: 2.5085	Reactive groups: 0

Topological Properties
Globularity: 0.103729	Sterimol/B1: 2.82708	Sterimol/B2: 3.40795	Sterimol/B3: 4.08107
Sterimol/B4: 6.29866	Sterimol/L: 12.3348

Surface and Volume Properties
Accessible surface: 438.681	Positive charged surface: 243.7	Negative charged surface: 194.982	Volume: 219.5
Hydrophobic surface: 284.41	Hydrophilic surface: 154.271

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02145191
MAYBRIDGE-ZINC00166437