MMsINC Database Search


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MMsINC code: MMs00054439

Type: Neutral
Formula: C₁₁H₁₂FNO₃

SMILES:

Fc1ccccc1C(=O)NCC(OCC)=O

InChI:

InChI=1/C11H12FNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7885 kcal/mol

Physical Properties
Molecular Weight: 225.219 g/mol	logS: -2.56137	SlogP: 1.1186	Reactive groups: 1

Topological Properties
Globularity: 0.0108146	Sterimol/B1: 2.37575	Sterimol/B2: 2.37696	Sterimol/B3: 4.04786
Sterimol/B4: 4.18703	Sterimol/L: 15.6728

Surface and Volume Properties
Accessible surface: 451.329	Positive charged surface: 274.718	Negative charged surface: 176.611	Volume: 204.125
Hydrophobic surface: 338.391	Hydrophilic surface: 112.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.