MMsINC Database Search


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MMsINC code: MMs00786376

Type: Neutral
Formula: C₁₃H₅F₄NO₅

SMILES:

Fc1c(C(O)=O)c(F)c(F)c(Oc2ccc([N+](=O)[O-])cc2)c1F

InChI:

InChI=1/C13H5F4NO5/c14-8-7(13(19)20)9(15)11(17)12(10(8)16)23-6-3-1-5(2-4-6)18(21)22/h1-4H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6916 kcal/mol

Physical Properties
Molecular Weight: 331.177 g/mol	logS: -5.10714	SlogP: 3.6417	Reactive groups: 0

Topological Properties
Globularity: 0.0864106	Sterimol/B1: 3.38581	Sterimol/B2: 3.87883	Sterimol/B3: 3.88144
Sterimol/B4: 5.27846	Sterimol/L: 15.2365

Surface and Volume Properties
Accessible surface: 482.903	Positive charged surface: 161.963	Negative charged surface: 320.94	Volume: 234.625
Hydrophobic surface: 306.47	Hydrophilic surface: 176.433

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

MMs00786377
CHEMBRIDGE-ZINC04772899