MMsINC Database Search


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MMsINC code: MMs01716587

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₄

SMILES:

FC(F)(F)Cn1c(C)c(cc1C)C(=O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15F3N2O4/c1-10-7-14(11(2)20(10)9-16(17,18)19)15(22)8-25-13-5-3-12(4-6-13)21(23)24/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7224 kcal/mol

Physical Properties
Molecular Weight: 356.3 g/mol	logS: -4.37174	SlogP: 4.52344	Reactive groups: 0

Topological Properties
Globularity: 0.0202626	Sterimol/B1: 2.21154	Sterimol/B2: 2.54039	Sterimol/B3: 3.50247
Sterimol/B4: 7.06948	Sterimol/L: 18.6718

Surface and Volume Properties
Accessible surface: 566.837	Positive charged surface: 250.626	Negative charged surface: 316.211	Volume: 298.375
Hydrophobic surface: 352.386	Hydrophilic surface: 214.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.