MMsINC Database Search


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MMsINC code: MMs00919913

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCOC

InChI:

InChI=1/C14H16N2O4/c1-18-7-6-15-14(17)12-9-13(20-16-12)10-4-3-5-11(8-10)19-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7156 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.91848	SlogP: 1.7264	Reactive groups: 0

Topological Properties
Globularity: 0.0112002	Sterimol/B1: 2.2405	Sterimol/B2: 2.35378	Sterimol/B3: 3.40635
Sterimol/B4: 6.05395	Sterimol/L: 18.2717

Surface and Volume Properties
Accessible surface: 543.801	Positive charged surface: 384.615	Negative charged surface: 159.186	Volume: 260.625
Hydrophobic surface: 443.103	Hydrophilic surface: 100.698

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.