MMsINC Database Search


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MMsINC code: MMs03279978

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C16H16N2O4/c1-2-22-15-8-3-11(9-14(15)20)10-17-18-16(21)12-4-6-13(19)7-5-12/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)=94.508 kcal/mol

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

Topological Properties
Globularity: 0.00436287	Sterimol/B1: 2.39356	Sterimol/B2: 2.41019	Sterimol/B3: 2.97396
Sterimol/B4: 5.73382	Sterimol/L: 19.8441

Surface and Volume Properties
Accessible surface: 574.398	Positive charged surface: 358.505	Negative charged surface: 215.893	Volume: 281.375
Hydrophobic surface: 369.963	Hydrophilic surface: 204.435

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.