MMsINC Database Search


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MMsINC code: MMs02240220

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)=98.0911 kcal/mol

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

Topological Properties
Globularity: 0.0403115	Sterimol/B1: 1.969	Sterimol/B2: 3.07164	Sterimol/B3: 3.12089
Sterimol/B4: 9.27419	Sterimol/L: 15.6713

Surface and Volume Properties
Accessible surface: 529.709	Positive charged surface: 364.006	Negative charged surface: 165.703	Volume: 281.5
Hydrophobic surface: 411.508	Hydrophilic surface: 118.201

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