MMsINC Database Search


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MMsINC code: MMs00138704

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccccc1NC(=O)C1(OC(=O)c2c(C1)cccc2)C

InChI:

InChI=1/C18H14F3NO3/c1-17(10-11-6-2-3-7-12(11)15(23)25-17)16(24)22-14-9-5-4-8-13(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.562 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -5.33067	SlogP: 4.12717	Reactive groups: 0

Topological Properties
Globularity: 0.0490554	Sterimol/B1: 2.32249	Sterimol/B2: 3.66383	Sterimol/B3: 4.54344
Sterimol/B4: 5.35912	Sterimol/L: 16.2178

Surface and Volume Properties
Accessible surface: 534.113	Positive charged surface: 235.072	Negative charged surface: 299.041	Volume: 293.375
Hydrophobic surface: 360.439	Hydrophilic surface: 173.674

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.