MMsINC Database Search


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MMsINC code: MMs01590752

Type: Neutral
Formula: C₂₀H₁₈F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1

InChI:

InChI=1/C20H18F3NO3/c1-24(2)19(26)13-27-17-10-6-15(7-11-17)18(25)12-5-14-3-8-16(9-4-14)20(21,22)23/h3-12H,13H2,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.755 kcal/mol

Physical Properties
Molecular Weight: 377.362 g/mol	logS: -5.13702	SlogP: 4.38	Reactive groups: 1

Topological Properties
Globularity: 0.00591976	Sterimol/B1: 2.51217	Sterimol/B2: 2.81587	Sterimol/B3: 3.88062
Sterimol/B4: 7.14393	Sterimol/L: 20.1584

Surface and Volume Properties
Accessible surface: 646.49	Positive charged surface: 339.94	Negative charged surface: 306.55	Volume: 335.5
Hydrophobic surface: 462.422	Hydrophilic surface: 184.068

Pharmacophoric Properties
Hydrogen bond donors: 0	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.