MMsINC Database Search


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MMsINC code: MMs00123667

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H16N2O4/c1-21-14-8-5-12(15(9-14)22-2)10-17-18-16(20)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)=111.447 kcal/mol

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

Topological Properties
Globularity: 0.00457541	Sterimol/B1: 2.36852	Sterimol/B2: 2.38397	Sterimol/B3: 3.41812
Sterimol/B4: 5.9607	Sterimol/L: 19.2902

Surface and Volume Properties
Accessible surface: 558.976	Positive charged surface: 386.836	Negative charged surface: 172.141	Volume: 282.5
Hydrophobic surface: 428.58	Hydrophilic surface: 130.396

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.