MMsINC Database Search


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MMsINC code: MMs00786377

Type: Ionized
Formula: C₁₃H₄F₄NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1733 kcal/mol

Physical Properties
Molecular Weight: 330.169 g/mol	logS: -5.36759	SlogP: 2.307	Reactive groups: 0

Topological Properties
Globularity: 0.111076	Sterimol/B1: 3.17547	Sterimol/B2: 3.74118	Sterimol/B3: 4.45212
Sterimol/B4: 5.02817	Sterimol/L: 15.3566

Surface and Volume Properties
Accessible surface: 473.223	Positive charged surface: 141.524	Negative charged surface: 331.699	Volume: 232.75
Hydrophobic surface: 304.692	Hydrophilic surface: 168.531

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:

MMs00786376
CHEMBRIDGE-ZINC04772899