MMsINC Database Search


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MMsINC code: MMs01315460

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H16F3NO4/c1-12(13-5-3-2-4-6-13)22-16(23)11-25-17(24)14-7-9-15(10-8-14)26-18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4406 kcal/mol

Physical Properties
Molecular Weight: 367.323 g/mol	logS: -5.22362	SlogP: 4.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0328452	Sterimol/B1: 2.11373	Sterimol/B2: 2.32723	Sterimol/B3: 5.34756
Sterimol/B4: 5.92426	Sterimol/L: 20.2575

Surface and Volume Properties
Accessible surface: 619.764	Positive charged surface: 299.111	Negative charged surface: 320.653	Volume: 314.25
Hydrophobic surface: 404.966	Hydrophilic surface: 214.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.