MMsINC Database Search


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MMsINC code: MMs03520155

Type: Neutral
Formula: C₁₀H₁₂FNO₃

SMILES:

Fc1cc(O)ccc1CC(N)(C(O)=O)C

InChI:

InChI=1/C10H12FNO3/c1-10(12,9(14)15)5-6-2-3-7(13)4-8(6)11/h2-4,13H,5,12H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5932 kcal/mol

Physical Properties
Molecular Weight: 213.208 g/mol	logS: -1.36735	SlogP: 0.87577	Reactive groups: 0

Topological Properties
Globularity: 0.114427	Sterimol/B1: 2.24286	Sterimol/B2: 2.71254	Sterimol/B3: 3.92515
Sterimol/B4: 5.22524	Sterimol/L: 12.8211

Surface and Volume Properties
Accessible surface: 388.43	Positive charged surface: 232.383	Negative charged surface: 156.046	Volume: 187.75
Hydrophobic surface: 200.243	Hydrophilic surface: 188.187

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.