MMsINC Database Search


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MMsINC code: MMs02110567

Type: Neutral
Formula: C₁₇H₁₃F₄NO₂

SMILES:

Fc1ccc(NC(=O)\C=C\c2ccc(OC(F)(F)F)cc2)cc1C

InChI:

InChI=1/C17H13F4NO2/c1-11-10-13(5-8-15(11)18)22-16(23)9-4-12-2-6-14(7-3-12)24-17(19,20)21/h2-10H,1H3,(H,22,23)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7963 kcal/mol

Physical Properties
Molecular Weight: 339.288 g/mol	logS: -5.50547	SlogP: 5.10452	Reactive groups: 0

Topological Properties
Globularity: 0.0134791	Sterimol/B1: 2.15482	Sterimol/B2: 2.18793	Sterimol/B3: 3.54829
Sterimol/B4: 6.06467	Sterimol/L: 18.8424

Surface and Volume Properties
Accessible surface: 556.413	Positive charged surface: 243.209	Negative charged surface: 313.204	Volume: 287.875
Hydrophobic surface: 392.204	Hydrophilic surface: 164.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.