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MMsINC code: MMs03368564

Type: Tautomer
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CCNC(=O)\C(=C(\O)/NCCOC)\c1ccccc1)C

InChI:

InChI=1/C15H22N2O4/c1-20-10-8-16-14(18)13(12-6-4-3-5-7-12)15(19)17-9-11-21-2/h3-7,16,18H,8-11H2,1-2H3,(H,17,19)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9353 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.82868	SlogP: 0.9118	Reactive groups: 0

Topological Properties
Globularity: 0.0893602	Sterimol/B1: 3.36458	Sterimol/B2: 3.44987	Sterimol/B3: 4.35143
Sterimol/B4: 7.5676	Sterimol/L: 16.0694

Surface and Volume Properties
Accessible surface: 590.008	Positive charged surface: 461.987	Negative charged surface: 128.021	Volume: 297.25
Hydrophobic surface: 506.716	Hydrophilic surface: 83.292

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03368563
PUBCHEM-ZINC05743198