MMsINC Database Search


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MMsINC code: MMs03147474

Type: Neutral
Formula: C₁₁H₁₁F₃N₂O₄

SMILES:

FC(F)(F)c1cc(NC(=O)C(O)(C)C)ccc1[N+](=O)[O-]

InChI:

InChI=1/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9226 kcal/mol

Physical Properties
Molecular Weight: 292.213 g/mol	logS: -3.88563	SlogP: 2.6345	Reactive groups: 0

Topological Properties
Globularity: 0.066552	Sterimol/B1: 2.41419	Sterimol/B2: 4.08132	Sterimol/B3: 4.54717
Sterimol/B4: 4.78579	Sterimol/L: 13.8627

Surface and Volume Properties
Accessible surface: 455.636	Positive charged surface: 196.723	Negative charged surface: 258.913	Volume: 224.125
Hydrophobic surface: 195.475	Hydrophilic surface: 260.161

Pharmacophoric Properties
Hydrogen bond donors: 2	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.