MMsINC Database Search


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MMsINC code: MMs02105148

Type: Neutral
Formula: C₂₁H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)C1Oc2c(C1)c1c(cc2)cccc1

InChI:

InChI=1/C21H16F3NO2/c22-21(23,24)15-6-3-4-13(10-15)12-25-20(26)19-11-17-16-7-2-1-5-14(16)8-9-18(17)27-19/h1-10,19H,11-12H2,(H,25,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8807 kcal/mol

Physical Properties
Molecular Weight: 371.358 g/mol	logS: -6.49403	SlogP: 5.05637	Reactive groups: 0

Topological Properties
Globularity: 0.0629301	Sterimol/B1: 2.60245	Sterimol/B2: 3.13893	Sterimol/B3: 4.2539
Sterimol/B4: 7.29755	Sterimol/L: 15.8681

Surface and Volume Properties
Accessible surface: 614.006	Positive charged surface: 289.675	Negative charged surface: 313.26	Volume: 326.625
Hydrophobic surface: 446.685	Hydrophilic surface: 167.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.