MMsINC Database Search


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MMsINC code: MMs03040635

Type: Neutral
Formula: C₁₀H₁₂FNO₃

SMILES:

Fc1cc(CC(N)C(O)=O)c(OC)cc1

InChI:

InChI=1/C10H12FNO3/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.118 kcal/mol

Physical Properties
Molecular Weight: 213.208 g/mol	logS: -1.45247	SlogP: 0.78867	Reactive groups: 0

Topological Properties
Globularity: 0.0941125	Sterimol/B1: 2.48276	Sterimol/B2: 3.09213	Sterimol/B3: 3.15637
Sterimol/B4: 7.72501	Sterimol/L: 11.3979

Surface and Volume Properties
Accessible surface: 411.222	Positive charged surface: 266.499	Negative charged surface: 144.723	Volume: 190.75
Hydrophobic surface: 269.92	Hydrophilic surface: 141.302

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.