MMsINC Database Search


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MMsINC code: MMs02190026

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cccc(\C=N\NC(=O)c2ccc(OC)cc2)c1O

InChI:

InChI=1/C16H16N2O4/c1-21-13-8-6-11(7-9-13)16(20)18-17-10-12-4-3-5-14(22-2)15(12)19/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)=117.398 kcal/mol

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

Topological Properties
Globularity: 0.00408182	Sterimol/B1: 2.38257	Sterimol/B2: 2.43741	Sterimol/B3: 3.79121
Sterimol/B4: 5.26027	Sterimol/L: 19.0541

Surface and Volume Properties
Accessible surface: 559.303	Positive charged surface: 386.01	Negative charged surface: 173.293	Volume: 282.25
Hydrophobic surface: 441.678	Hydrophilic surface: 117.625

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.