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MMsINC code: MMs01723002

Type: Neutral
Formula: C₁₅H₁₇F₃N₂O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(CC)CC

InChI:

InChI=1/C15H17F3N2O5/c1-3-9(4-2)14(22)25-8-13(21)19-12-6-5-10(20(23)24)7-11(12)15(16,17)18/h5-7,9H,3-4,8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0923 kcal/mol

Physical Properties
Molecular Weight: 362.304 g/mol	logS: -5.28326	SlogP: 3.843	Reactive groups: 0

Topological Properties
Globularity: 0.0261938	Sterimol/B1: 2.43736	Sterimol/B2: 3.04043	Sterimol/B3: 3.54136
Sterimol/B4: 6.81863	Sterimol/L: 17.4522

Surface and Volume Properties
Accessible surface: 586.486	Positive charged surface: 282.563	Negative charged surface: 303.923	Volume: 297.125
Hydrophobic surface: 309.746	Hydrophilic surface: 276.74

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.