MMsINC Database Search


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MMsINC code: MMs03801511

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

FCC(=O)NCCc1c2cc(O)ccc2[nH]c1

InChI:

InChI=1/C12H13FN2O2/c13-6-12(17)14-4-3-8-7-15-11-2-1-9(16)5-10(8)11/h1-2,5,7,15-16H,3-4,6H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6631 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -1.84412	SlogP: 1.50167	Reactive groups: 1

Topological Properties
Globularity: 0.0533414	Sterimol/B1: 3.34111	Sterimol/B2: 3.39218	Sterimol/B3: 3.92484
Sterimol/B4: 5.8125	Sterimol/L: 14.15

Surface and Volume Properties
Accessible surface: 456.483	Positive charged surface: 283.787	Negative charged surface: 167.974	Volume: 218.625
Hydrophobic surface: 249.82	Hydrophilic surface: 206.663

Pharmacophoric Properties
Hydrogen bond donors: 3	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.