MMsINC Database Search


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MMsINC code: MMs00044068

Type: Neutral
Formula: C₁₄H₈F₃NO₄

SMILES:

FC(F)(F)c1cc(Oc2ccc([N+](=O)[O-])cc2C=O)ccc1

InChI:

InChI=1/C14H8F3NO4/c15-14(16,17)10-2-1-3-12(7-10)22-13-5-4-11(18(20)21)6-9(13)8-19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2456 kcal/mol

Physical Properties
Molecular Weight: 311.215 g/mol	logS: -5.02048	SlogP: 4.5299	Reactive groups: 1

Topological Properties
Globularity: 0.123743	Sterimol/B1: 2.32181	Sterimol/B2: 3.4932	Sterimol/B3: 5.51802
Sterimol/B4: 5.89298	Sterimol/L: 13.7261

Surface and Volume Properties
Accessible surface: 477.722	Positive charged surface: 177.214	Negative charged surface: 300.508	Volume: 243.375
Hydrophobic surface: 230.942	Hydrophilic surface: 246.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.