MMsINC Database Search


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MMsINC code: MMs00281804

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

o1cccc1C(=O)N\C(=C/c1ccc(OC(=O)C)cc1)\C(=O)NCC=C

InChI:

InChI=1/C19H18N2O5/c1-3-10-20-18(23)16(21-19(24)17-5-4-11-25-17)12-14-6-8-15(9-7-14)26-13(2)22/h3-9,11-12H,1,10H2,2H3,(H,20,23)(H,21,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.3 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.64417	SlogP: 2.278	Reactive groups: 0

Topological Properties
Globularity: 0.0325524	Sterimol/B1: 2.77478	Sterimol/B2: 3.58245	Sterimol/B3: 5.77792
Sterimol/B4: 6.52782	Sterimol/L: 18.1827

Surface and Volume Properties
Accessible surface: 631.38	Positive charged surface: 340.545	Negative charged surface: 290.835	Volume: 331.5
Hydrophobic surface: 461.634	Hydrophilic surface: 169.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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.