MMsINC Database Search


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MMsINC code: MMs00500657

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

FC(F)(F)Oc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2847 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -2.29644	SlogP: 1.95947	Reactive groups: 0

Topological Properties
Globularity: 0.065036	Sterimol/B1: 2.40138	Sterimol/B2: 2.7029	Sterimol/B3: 3.8544
Sterimol/B4: 4.88845	Sterimol/L: 13.9247

Surface and Volume Properties
Accessible surface: 420.601	Positive charged surface: 197.682	Negative charged surface: 222.92	Volume: 196
Hydrophobic surface: 164.666	Hydrophilic surface: 255.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.