MMsINC Database Search


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MMsINC code: MMs01685302

Type: Neutral
Formula: C₁₉H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H18F3NO3/c1-26-18(25)16(11-13-6-3-2-4-7-13)23-17(24)12-14-8-5-9-15(10-14)19(20,21)22/h2-10,16H,11-12H2,1H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9756 kcal/mol

Physical Properties
Molecular Weight: 365.351 g/mol	logS: -4.88657	SlogP: 3.45984	Reactive groups: 0

Topological Properties
Globularity: 0.115284	Sterimol/B1: 1.97393	Sterimol/B2: 2.82435	Sterimol/B3: 4.68161
Sterimol/B4: 10.9607	Sterimol/L: 13.565

Surface and Volume Properties
Accessible surface: 617.772	Positive charged surface: 334.634	Negative charged surface: 283.138	Volume: 324.5
Hydrophobic surface: 458.513	Hydrophilic surface: 159.259

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.