MMsINC Database Search


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MMsINC code: MMs03141710

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1

InChI:

InChI=1/C15H13FN2O4/c1-10-8-12(18(20)21)4-7-14(10)17-15(19)9-22-13-5-2-11(16)3-6-13/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6329 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.67737	SlogP: 3.05982	Reactive groups: 0

Topological Properties
Globularity: 0.011314	Sterimol/B1: 2.01539	Sterimol/B2: 2.20181	Sterimol/B3: 2.94254
Sterimol/B4: 6.79988	Sterimol/L: 18.2295

Surface and Volume Properties
Accessible surface: 529.123	Positive charged surface: 256.652	Negative charged surface: 272.471	Volume: 265.75
Hydrophobic surface: 404.805	Hydrophilic surface: 124.318

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.