MMsINC Database Search


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MMsINC code: MMs00401107

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccccc1C/C(=N\OC(=O)c1ccccc1)/N

InChI:

InChI=1/C16H16N2O3/c1-20-14-10-6-5-9-13(14)11-15(17)18-21-16(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.341 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.04008	SlogP: 2.36687	Reactive groups: 0

Topological Properties
Globularity: 0.158731	Sterimol/B1: 2.46179	Sterimol/B2: 3.59957	Sterimol/B3: 6.10945
Sterimol/B4: 7.43385	Sterimol/L: 14.2494

Surface and Volume Properties
Accessible surface: 532.803	Positive charged surface: 355.537	Negative charged surface: 177.266	Volume: 276
Hydrophobic surface: 436.654	Hydrophilic surface: 96.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.