MMsINC Database Search


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MMsINC code: MMs02347269

Type: Ionized
Formula: C₁₆H₉F₃NO₄-

SMILES:

FC(F)(F)c1ccc(cc1)/C(=C\c1ccccc1[N+](=O)[O-])/C(=O)[O-]

InChI:

InChI=1/C16H10F3NO4/c17-16(18,19)12-7-5-10(6-8-12)13(15(21)22)9-11-3-1-2-4-14(11)20(23)24/h1-9H,(H,21,22)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0088 kcal/mol

Physical Properties
Molecular Weight: 336.245 g/mol	logS: -5.74482	SlogP: 3.2156	Reactive groups: 0

Topological Properties
Globularity: 0.306096	Sterimol/B1: 2.41572	Sterimol/B2: 3.26035	Sterimol/B3: 6.39567
Sterimol/B4: 8.07554	Sterimol/L: 12.2773

Surface and Volume Properties
Accessible surface: 508.725	Positive charged surface: 177.384	Negative charged surface: 331.34	Volume: 270
Hydrophobic surface: 254.215	Hydrophilic surface: 254.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02347268
NCID-ZINC01722918