MMsINC Database Search


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MMsINC code: MMs00645809

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)c2cccnc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C22H15NO4/c1-14-8-10-15(11-9-14)20-21(27-22(25)16-5-4-12-23-13-16)19(24)17-6-2-3-7-18(17)26-20/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.937 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -5.91436	SlogP: 4.19092	Reactive groups: 1

Topological Properties
Globularity: 0.0827782	Sterimol/B1: 2.43052	Sterimol/B2: 3.47805	Sterimol/B3: 3.75755
Sterimol/B4: 9.51429	Sterimol/L: 15.5407

Surface and Volume Properties
Accessible surface: 600.566	Positive charged surface: 351.037	Negative charged surface: 249.529	Volume: 332.125
Hydrophobic surface: 528.777	Hydrophilic surface: 71.789

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.