MMsINC Database Search


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MMsINC code: MMs02105147

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1371 kcal/mol

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

Topological Properties
Globularity: 0.0478343	Sterimol/B1: 3.11125	Sterimol/B2: 4.0414	Sterimol/B3: 4.04855
Sterimol/B4: 6.94941	Sterimol/L: 17.9286

Surface and Volume Properties
Accessible surface: 619.427	Positive charged surface: 291.482	Negative charged surface: 316.875	Volume: 327.125
Hydrophobic surface: 452.851	Hydrophilic surface: 166.576

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.