MMsINC Database Search


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MMsINC code: MMs02326697

Type: Neutral
Formula: C₁₀H₁₀F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1O)CC(N)C(O)=O

InChI:

InChI=1/C10H10F3NO3/c11-10(12,13)6-3-5(1-2-8(6)15)4-7(14)9(16)17/h1-3,7,15H,4,14H2,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1325 kcal/mol

Physical Properties
Molecular Weight: 249.188 g/mol	logS: -1.80171	SlogP: 1.67687	Reactive groups: 0

Topological Properties
Globularity: 0.07048	Sterimol/B1: 2.65154	Sterimol/B2: 2.97932	Sterimol/B3: 3.15914
Sterimol/B4: 5.95616	Sterimol/L: 12.5191

Surface and Volume Properties
Accessible surface: 420.546	Positive charged surface: 204.29	Negative charged surface: 216.256	Volume: 194.25
Hydrophobic surface: 139.839	Hydrophilic surface: 280.707

Pharmacophoric Properties
Hydrogen bond donors: 4	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.