MMsINC Database Search


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MMsINC code: MMs01368230

Type: Neutral
Formula: C₁₃H₁₆FNO₄

SMILES:

Fc1ccccc1OCC(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C13H16FNO4/c1-9(2)15-12(16)7-19-13(17)8-18-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3554 kcal/mol

Physical Properties
Molecular Weight: 269.272 g/mol	logS: -2.9654	SlogP: 1.2723	Reactive groups: 1

Topological Properties
Globularity: 0.0201499	Sterimol/B1: 2.43115	Sterimol/B2: 3.58547	Sterimol/B3: 4.03982
Sterimol/B4: 4.4612	Sterimol/L: 18.2062

Surface and Volume Properties
Accessible surface: 533.149	Positive charged surface: 329.238	Negative charged surface: 203.911	Volume: 249.875
Hydrophobic surface: 393.655	Hydrophilic surface: 139.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.