MMsINC Database Search


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MMsINC code: MMs02105742

Type: Neutral
Formula: C₂₁H₁₃F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NCc1ccccc1

InChI:

InChI=1/C21H13F3N2O3/c22-21(23,24)18-15(19(28)25-11-12-6-2-1-3-7-12)10-14-17(27)13-8-4-5-9-16(13)29-20(14)26-18/h1-10H,11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3257 kcal/mol

Physical Properties
Molecular Weight: 398.34 g/mol	logS: -6.18326	SlogP: 4.945	Reactive groups: 0

Topological Properties
Globularity: 0.0490933	Sterimol/B1: 2.4338	Sterimol/B2: 3.49135	Sterimol/B3: 4.12729
Sterimol/B4: 8.846	Sterimol/L: 17.0623

Surface and Volume Properties
Accessible surface: 612.509	Positive charged surface: 296.776	Negative charged surface: 315.734	Volume: 334.125
Hydrophobic surface: 423.08	Hydrophilic surface: 189.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.