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MMsINC code: MMs03786273

Type: Neutral
Formula: C₁₀H₁₂FNO₃

SMILES:

FCC(C(N)C(O)=O)c1cc(O)ccc1

InChI:

InChI=1/C10H12FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-4,8-9,13H,5,12H2,(H,14,15)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2184 kcal/mol

Physical Properties
Molecular Weight: 213.208 g/mol	logS: -0.94341	SlogP: 0.8572	Reactive groups: 1

Topological Properties
Globularity: 0.150881	Sterimol/B1: 2.42091	Sterimol/B2: 3.10143	Sterimol/B3: 4.07612
Sterimol/B4: 5.35061	Sterimol/L: 11.8264

Surface and Volume Properties
Accessible surface: 389.116	Positive charged surface: 232.336	Negative charged surface: 156.78	Volume: 187.5
Hydrophobic surface: 194.83	Hydrophilic surface: 194.286

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03786274
PUBCHEM-ZINC06534987