MMsINC Database Search


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MMsINC code: MMs01731245

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.479 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.27696	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.00441288	Sterimol/B1: 1.969	Sterimol/B2: 2.37424	Sterimol/B3: 2.41685
Sterimol/B4: 7.57	Sterimol/L: 18.6604

Surface and Volume Properties
Accessible surface: 576.639	Positive charged surface: 392.495	Negative charged surface: 184.144	Volume: 282
Hydrophobic surface: 431.628	Hydrophilic surface: 145.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.