MMsINC Database Search


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MMsINC code: MMs03260895

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(c1cc(ccc1OC)/C(=N/OC(=O)N)/C)C1CCCC1

InChI:

InChI=1/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.153 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.22437	SlogP: 2.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0948976	Sterimol/B1: 2.1741	Sterimol/B2: 2.21594	Sterimol/B3: 5.01382
Sterimol/B4: 9.72026	Sterimol/L: 15.0393

Surface and Volume Properties
Accessible surface: 555.156	Positive charged surface: 403.264	Negative charged surface: 151.892	Volume: 280.125
Hydrophobic surface: 409.795	Hydrophilic surface: 145.361

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.