MMsINC Database Search


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MMsINC code: MMs00680394

Type: Neutral
Formula: C₂₀H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C20H13F3N2O4/c21-20(22,23)14-8-11-18(17(12-14)25(27)28)29-16-9-6-13(7-10-16)19(26)24-15-4-2-1-3-5-15/h1-12H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.369 kcal/mol

Physical Properties
Molecular Weight: 402.328 g/mol	logS: -6.98436	SlogP: 5.9697	Reactive groups: 0

Topological Properties
Globularity: 0.0383769	Sterimol/B1: 3.27292	Sterimol/B2: 4.17072	Sterimol/B3: 4.22233
Sterimol/B4: 5.81298	Sterimol/L: 19.1343

Surface and Volume Properties
Accessible surface: 623.217	Positive charged surface: 249.192	Negative charged surface: 374.025	Volume: 331.25
Hydrophobic surface: 404.189	Hydrophilic surface: 219.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.