MMsINC Database Search


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MMsINC code: MMs02338659

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O1c2cc(C(=O)NCCc3ccccc3O)c(N)cc2OC1

InChI:

InChI=1/C16H16N2O4/c17-12-8-15-14(21-9-22-15)7-11(12)16(20)18-6-5-10-3-1-2-4-13(10)19/h1-4,7-8,19H,5-6,9,17H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7367 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.67441	SlogP: 1.67557	Reactive groups: 0

Topological Properties
Globularity: 0.0526004	Sterimol/B1: 2.41712	Sterimol/B2: 3.75579	Sterimol/B3: 5.33313
Sterimol/B4: 5.33314	Sterimol/L: 17.2329

Surface and Volume Properties
Accessible surface: 540.55	Positive charged surface: 351.358	Negative charged surface: 189.193	Volume: 274.375
Hydrophobic surface: 360.348	Hydrophilic surface: 180.202

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.