MMsINC Database Search


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MMsINC code: MMs02907880

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccc(OC)nc1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H18N2O4/c1-3-21-13-5-7-14(8-6-13)22-11-15(19)18-12-4-9-16(20-2)17-10-12/h4-10H,3,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9274 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.91278	SlogP: 2.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0106728	Sterimol/B1: 2.81283	Sterimol/B2: 2.93115	Sterimol/B3: 2.97336
Sterimol/B4: 5.30218	Sterimol/L: 21.3209

Surface and Volume Properties
Accessible surface: 592.399	Positive charged surface: 425.307	Negative charged surface: 167.092	Volume: 287.875
Hydrophobic surface: 479.337	Hydrophilic surface: 113.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.