MMsINC Database Search


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MMsINC code: MMs01587574

Type: Neutral
Formula: C₁₈H₁₆F₃NO₃

SMILES:

FC(F)(F)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C18H16F3NO3/c1-12(16(23)22-11-13-5-3-2-4-6-13)25-17(24)14-7-9-15(10-8-14)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4569 kcal/mol

Physical Properties
Molecular Weight: 351.324 g/mol	logS: -5.09084	SlogP: 4.145	Reactive groups: 0

Topological Properties
Globularity: 0.0487407	Sterimol/B1: 2.31372	Sterimol/B2: 2.38514	Sterimol/B3: 5.35396
Sterimol/B4: 5.56703	Sterimol/L: 19.6347

Surface and Volume Properties
Accessible surface: 615.095	Positive charged surface: 291.57	Negative charged surface: 323.525	Volume: 309.5
Hydrophobic surface: 410.022	Hydrophilic surface: 205.073

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.