MMsINC Database Search


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MMsINC code: MMs01586345

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H13FN2O4/c1-10-6-7-11(18(20)21)8-13(10)17-15(19)9-22-14-5-3-2-4-12(14)16/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)=100.343 kcal/mol

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

Topological Properties
Globularity: 0.0137062	Sterimol/B1: 1.9768	Sterimol/B2: 2.28219	Sterimol/B3: 2.91085
Sterimol/B4: 8.20413	Sterimol/L: 16.3555

Surface and Volume Properties
Accessible surface: 529.814	Positive charged surface: 258.082	Negative charged surface: 271.732	Volume: 264.375
Hydrophobic surface: 405.483	Hydrophilic surface: 124.331

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.