MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00230053

Type: Neutral
Formula: C₂₀H₁₅FN₂O₄

SMILES:

Fc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H15FN2O4/c21-18-11-8-16(12-19(18)23(25)26)22-20(24)15-6-9-17(10-7-15)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.326 kcal/mol

Physical Properties
Molecular Weight: 366.348 g/mol	logS: -6.25836	SlogP: 4.8316	Reactive groups: 0

Topological Properties
Globularity: 0.02402	Sterimol/B1: 3.40396	Sterimol/B2: 3.59154	Sterimol/B3: 4.66045
Sterimol/B4: 4.84529	Sterimol/L: 21.0281

Surface and Volume Properties
Accessible surface: 623.947	Positive charged surface: 292.423	Negative charged surface: 331.524	Volume: 325.25
Hydrophobic surface: 498.216	Hydrophilic surface: 125.731

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.