MMsINC Database Search


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MMsINC code: MMs00515038

Type: Neutral
Formula: C₂₁H₁₈F₃NO₃

SMILES:

FC(F)(F)c1cc(NC=2CC(C(C(OC)=O)C(=O)C=2)c2ccccc2)ccc1

InChI:

InChI=1/C21H18F3NO3/c1-28-20(27)19-17(13-6-3-2-4-7-13)11-16(12-18(19)26)25-15-9-5-8-14(10-15)21(22,23)24/h2-10,12,17,19,25H,11H2,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.513 kcal/mol

Physical Properties
Molecular Weight: 389.373 g/mol	logS: -5.03995	SlogP: 4.8585	Reactive groups: 1

Topological Properties
Globularity: 0.0931064	Sterimol/B1: 2.8153	Sterimol/B2: 3.60442	Sterimol/B3: 4.47138
Sterimol/B4: 8.47892	Sterimol/L: 16.5683

Surface and Volume Properties
Accessible surface: 620.274	Positive charged surface: 330.15	Negative charged surface: 290.124	Volume: 339.125
Hydrophobic surface: 443.264	Hydrophilic surface: 177.01

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

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.