MMsINC Database Search


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MMsINC code: MMs01664014

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(c1ccc(cc1)\C=N\NC(OCC)=O)c1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-2-20-16(19)18-17-12-13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,18,19)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9986 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.95699	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.0455942	Sterimol/B1: 2.18112	Sterimol/B2: 2.75161	Sterimol/B3: 4.4044
Sterimol/B4: 8.00832	Sterimol/L: 16.5933

Surface and Volume Properties
Accessible surface: 565.866	Positive charged surface: 356.637	Negative charged surface: 209.229	Volume: 277.625
Hydrophobic surface: 440.73	Hydrophilic surface: 125.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.