MMsINC Database Search


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MMsINC code: MMs01278470

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₆

SMILES:

FC(F)Oc1ccccc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C17H14F2N2O6/c1-10-11(5-4-7-13(10)21(24)25)16(23)26-9-15(22)20-12-6-2-3-8-14(12)27-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.079 kcal/mol

Physical Properties
Molecular Weight: 380.303 g/mol	logS: -4.84799	SlogP: 3.72002	Reactive groups: 0

Topological Properties
Globularity: 0.0137542	Sterimol/B1: 2.75558	Sterimol/B2: 2.83258	Sterimol/B3: 3.53451
Sterimol/B4: 6.93263	Sterimol/L: 18.6806

Surface and Volume Properties
Accessible surface: 598.293	Positive charged surface: 301.45	Negative charged surface: 296.843	Volume: 311
Hydrophobic surface: 374.905	Hydrophilic surface: 223.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.