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MMsINC code: MMs00336441

Type: Tautomer
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)/C(/O)=C/1\C(NC(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C18H16N2O4/c1-2-24-13-7-5-11(6-8-13)16(21)14-15(20-18(23)17(14)22)12-4-3-9-19-10-12/h3-10,15,21H,2H2,1H3,(H,20,23)/b16-14+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6864 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.08804	SlogP: 2.2851	Reactive groups: 1

Topological Properties
Globularity: 0.068823	Sterimol/B1: 3.20039	Sterimol/B2: 4.06499	Sterimol/B3: 4.23021
Sterimol/B4: 6.09201	Sterimol/L: 15.8115

Surface and Volume Properties
Accessible surface: 552.415	Positive charged surface: 350.384	Negative charged surface: 202.031	Volume: 297.375
Hydrophobic surface: 381.339	Hydrophilic surface: 171.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00336438
ASINEX-ZINC04450887