MMsINC Database Search


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MMsINC code: MMs00712896

Type: Neutral
Formula: C₁₆H₁₆FN₂O₃+

SMILES:

Fc1ccc(cc1)C(OCCNC(=O)c1ccc[n+](c1)C)=O

InChI:

InChI=1/C16H15FN2O3/c1-19-9-2-3-13(11-19)15(20)18-8-10-22-16(21)12-4-6-14(17)7-5-12/h2-7,9,11H,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9318 kcal/mol

Physical Properties
Molecular Weight: 303.313 g/mol	logS: -2.61354	SlogP: 1.5962	Reactive groups: 0

Topological Properties
Globularity: 0.0545369	Sterimol/B1: 2.76884	Sterimol/B2: 3.93547	Sterimol/B3: 4.19115
Sterimol/B4: 6.07935	Sterimol/L: 17.0098

Surface and Volume Properties
Accessible surface: 563.98	Positive charged surface: 376.369	Negative charged surface: 187.611	Volume: 285.5
Hydrophobic surface: 432.064	Hydrophilic surface: 131.916

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