MMsINC Database Search


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MMsINC code: MMs01825581

Type: Neutral
Formula: C₁₁H₉F₄NO₃

SMILES:

FC(F)(/C(/NO)=C/C(=O)c1ccccc1O)C(F)F

InChI:

InChI=1/C11H9F4NO3/c12-10(13)11(14,15)9(16-19)5-8(18)6-3-1-2-4-7(6)17/h1-5,10,16-17,19H/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.839 kcal/mol

Physical Properties
Molecular Weight: 279.189 g/mol	logS: -2.62541	SlogP: 3.1778	Reactive groups: 1

Topological Properties
Globularity: 0.0673714	Sterimol/B1: 2.46646	Sterimol/B2: 2.67461	Sterimol/B3: 3.75568
Sterimol/B4: 5.84985	Sterimol/L: 13.4132

Surface and Volume Properties
Accessible surface: 441.729	Positive charged surface: 199.079	Negative charged surface: 242.649	Volume: 211
Hydrophobic surface: 194.163	Hydrophilic surface: 247.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.