MMsINC Database Search


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MMsINC code: MMs00640774

Type: Neutral
Formula: C₂₁H₁₄F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ccccc2-c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C21H14F3NO4/c22-21(23,24)29-14-11-9-13(10-12-14)25-19(26)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(27)28/h1-12H,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.541 kcal/mol

Physical Properties
Molecular Weight: 401.34 g/mol	logS: -6.93998	SlogP: 5.6226	Reactive groups: 0

Topological Properties
Globularity: 0.104909	Sterimol/B1: 3.30789	Sterimol/B2: 3.43079	Sterimol/B3: 5.06481
Sterimol/B4: 8.85259	Sterimol/L: 15.9918

Surface and Volume Properties
Accessible surface: 601.439	Positive charged surface: 287.169	Negative charged surface: 312.61	Volume: 335.125
Hydrophobic surface: 405.213	Hydrophilic surface: 196.226

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00640775
CHEMBRIDGE-ZINC00692719