MMsINC Database Search


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MMsINC code: MMs00691493

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O1C(=CC=2OC(N)=C(C#N)C(C=2C1=O)c1cc(OCC)c(OC)cc1)C

InChI:

InChI=1/C19H18N2O5/c1-4-24-14-8-11(5-6-13(14)23-3)16-12(9-20)18(21)26-15-7-10(2)25-19(22)17(15)16/h5-8,16H,4,21H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0379 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.95491	SlogP: 2.61628	Reactive groups: 0

Topological Properties
Globularity: 0.301642	Sterimol/B1: 3.28594	Sterimol/B2: 3.48441	Sterimol/B3: 7.24384
Sterimol/B4: 7.46712	Sterimol/L: 14.838

Surface and Volume Properties
Accessible surface: 603.797	Positive charged surface: 395.325	Negative charged surface: 208.473	Volume: 324.375
Hydrophobic surface: 398.583	Hydrophilic surface: 205.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.