MMsINC Database Search


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MMsINC code: MMs02240219

Type: Tautomer
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1cc(NC(=O)\C=C(/O)\C)cc2c1N(C)C(=O)C=C2C

InChI:

InChI=1/C16H18N2O4/c1-9-5-15(21)18(3)16-12(9)7-11(8-13(16)22-4)17-14(20)6-10(2)19/h5-8,19H,1-4H3,(H,17,20)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9138 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.87933	SlogP: 2.4752	Reactive groups: 0

Topological Properties
Globularity: 0.024584	Sterimol/B1: 1.98882	Sterimol/B2: 2.72638	Sterimol/B3: 2.88526
Sterimol/B4: 9.39812	Sterimol/L: 16.0222

Surface and Volume Properties
Accessible surface: 537.094	Positive charged surface: 373.808	Negative charged surface: 163.286	Volume: 282.875
Hydrophobic surface: 418.208	Hydrophilic surface: 118.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02240216
NCID-ZINC01583344