MMsINC Database Search


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MMsINC code: MMs01246776

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccccc2C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O5/c1-12-6-2-5-9-15(12)20-16(22)11-26-17(23)10-21-18(24)13-7-3-4-8-14(13)19(21)25/h2-9H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0157 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.4998	SlogP: 1.77292	Reactive groups: 1

Topological Properties
Globularity: 0.0307005	Sterimol/B1: 2.01806	Sterimol/B2: 3.53061	Sterimol/B3: 4.38568
Sterimol/B4: 6.76055	Sterimol/L: 19.9703

Surface and Volume Properties
Accessible surface: 614.634	Positive charged surface: 349.093	Negative charged surface: 265.541	Volume: 318.375
Hydrophobic surface: 460.004	Hydrophilic surface: 154.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.