MMsINC Database Search


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MMsINC code: MMs01444702

Type: Neutral
Formula: C₁₆H₁₂F₂N₂O₆

SMILES:

Fc1ccc(F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H12F2N2O6/c1-25-14-5-2-9(6-13(14)20(23)24)16(22)26-8-15(21)19-12-7-10(17)3-4-11(12)18/h2-7H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.842 kcal/mol

Physical Properties
Molecular Weight: 366.276 g/mol	logS: -5.19361	SlogP: 2.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0112858	Sterimol/B1: 2.12575	Sterimol/B2: 2.5148	Sterimol/B3: 2.95141
Sterimol/B4: 7.25218	Sterimol/L: 18.3618

Surface and Volume Properties
Accessible surface: 585.766	Positive charged surface: 305.974	Negative charged surface: 279.792	Volume: 294.875
Hydrophobic surface: 422.334	Hydrophilic surface: 163.432

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.