MMsINC Database Search


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MMsINC code: MMs02772824

Type: Neutral
Formula: C₂₂H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)COC(=O)c1ccc(Oc2cc(C#N)c(cc2)C#N)cc1

InChI:

InChI=1/C22H13FN2O3/c23-19-6-1-15(2-7-19)14-27-22(26)16-3-8-20(9-4-16)28-21-10-5-17(12-24)18(11-21)13-25/h1-11H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3855 kcal/mol

Physical Properties
Molecular Weight: 372.355 g/mol	logS: -6.31406	SlogP: 4.98477	Reactive groups: 0

Topological Properties
Globularity: 0.0533333	Sterimol/B1: 3.1673	Sterimol/B2: 3.17335	Sterimol/B3: 4.64086
Sterimol/B4: 5.83699	Sterimol/L: 21.0047

Surface and Volume Properties
Accessible surface: 649.563	Positive charged surface: 319.709	Negative charged surface: 329.853	Volume: 342
Hydrophobic surface: 465.321	Hydrophilic surface: 184.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.