MMsINC Database Search


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MMsINC code: MMs01370496

Type: Neutral
Formula: C₂₂H₁₆F₃NO₄

SMILES:

Fc1cc(NC(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)ccc1F

InChI:

InChI=1/C22H16F3NO4/c23-15-7-5-14(6-8-15)12-29-20-4-2-1-3-17(20)22(28)30-13-21(27)26-16-9-10-18(24)19(25)11-16/h1-11H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.874 kcal/mol

Physical Properties
Molecular Weight: 415.367 g/mol	logS: -6.46626	SlogP: 4.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0300385	Sterimol/B1: 2.44958	Sterimol/B2: 3.38052	Sterimol/B3: 3.96859
Sterimol/B4: 10.4666	Sterimol/L: 19.1303

Surface and Volume Properties
Accessible surface: 687.983	Positive charged surface: 357.779	Negative charged surface: 330.204	Volume: 358.875
Hydrophobic surface: 608.844	Hydrophilic surface: 79.139

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.