MMsINC Database Search


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MMsINC code: MMs01475453

Type: Neutral
Formula: C₁₇H₁₄F₃NO₆

SMILES:

FC(F)(F)c1ccccc1COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H14F3NO6/c1-25-14-7-11(13(21(23)24)8-15(14)26-2)16(22)27-9-10-5-3-4-6-12(10)17(18,19)20/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.177 kcal/mol

Physical Properties
Molecular Weight: 385.294 g/mol	logS: -5.48205	SlogP: 4.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0140573	Sterimol/B1: 2.53882	Sterimol/B2: 2.59311	Sterimol/B3: 2.86869
Sterimol/B4: 8.89941	Sterimol/L: 16.9769

Surface and Volume Properties
Accessible surface: 583.3	Positive charged surface: 296.21	Negative charged surface: 287.09	Volume: 310.25
Hydrophobic surface: 371.871	Hydrophilic surface: 211.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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.