MMsINC Database Search


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MMsINC code: MMs01587775

Type: Neutral
Formula: C₁₉H₁₆F₃NO₅

SMILES:

FC(F)(F)c1cc(ccc1)C(OCC(=O)NCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H16F3NO5/c1-27-17(25)13-7-5-12(6-8-13)10-23-16(24)11-28-18(26)14-3-2-4-15(9-14)19(20,21)22/h2-9H,10-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8821 kcal/mol

Physical Properties
Molecular Weight: 395.333 g/mol	logS: -5.14536	SlogP: 3.5431	Reactive groups: 0

Topological Properties
Globularity: 0.0230181	Sterimol/B1: 2.63932	Sterimol/B2: 3.02956	Sterimol/B3: 4.36966
Sterimol/B4: 5.5754	Sterimol/L: 22.7003

Surface and Volume Properties
Accessible surface: 660.548	Positive charged surface: 355.277	Negative charged surface: 305.27	Volume: 333.5
Hydrophobic surface: 423.179	Hydrophilic surface: 237.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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.