MMsINC Database Search


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MMsINC code: MMs00598267

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C\c1ccc(O)cc1O

InChI:

InChI=1/C16H16N2O4/c1-2-22-14-7-4-11(5-8-14)16(21)18-17-10-12-3-6-13(19)9-15(12)20/h3-10,19-20H,2H2,1H3,(H,18,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5773 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.19184	SlogP: 2.2604	Reactive groups: 0

Topological Properties
Globularity: 0.00459024	Sterimol/B1: 2.38834	Sterimol/B2: 2.39645	Sterimol/B3: 3.28797
Sterimol/B4: 5.45193	Sterimol/L: 19.8728

Surface and Volume Properties
Accessible surface: 567.776	Positive charged surface: 359.075	Negative charged surface: 208.701	Volume: 281.75
Hydrophobic surface: 381.324	Hydrophilic surface: 186.452

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

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Ions/Tautomers related molecules: no related molecules available.