MMsINC Database Search


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MMsINC code: MMs01289774

Type: Neutral
Formula: C₁₂H₁₅F₂NO₅

SMILES:

FC(F)Oc1ccc([N+](=O)[O-])cc1C(OCC)OCC

InChI:

InChI=1/C12H15F2NO5/c1-3-18-11(19-4-2)9-7-8(15(16)17)5-6-10(9)20-12(13)14/h5-7,11-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8921 kcal/mol

Physical Properties
Molecular Weight: 291.25 g/mol	logS: -3.10335	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.155294	Sterimol/B1: 2.72765	Sterimol/B2: 3.25611	Sterimol/B3: 4.90528
Sterimol/B4: 7.80882	Sterimol/L: 11.8098

Surface and Volume Properties
Accessible surface: 509.934	Positive charged surface: 274.33	Negative charged surface: 235.603	Volume: 245.75
Hydrophobic surface: 294.07	Hydrophilic surface: 215.864

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.