MMsINC Database Search


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MMsINC code: MMs00043817

Type: Neutral
Formula: C₁₃H₈F₃NO₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccccc2O)cc1

InChI:

InChI=1/C13H8F3NO4/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h1-7,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3565 kcal/mol

Physical Properties
Molecular Weight: 299.204 g/mol	logS: -4.65242	SlogP: 4.423	Reactive groups: 0

Topological Properties
Globularity: 0.131645	Sterimol/B1: 3.52887	Sterimol/B2: 3.76715	Sterimol/B3: 3.99543
Sterimol/B4: 6.0692	Sterimol/L: 13.075

Surface and Volume Properties
Accessible surface: 464.59	Positive charged surface: 173.148	Negative charged surface: 291.441	Volume: 229.875
Hydrophobic surface: 240.696	Hydrophilic surface: 223.894

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.