MMsINC Database Search


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MMsINC code: MMs02610057

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O(c1ccccc1C(=O)NC(CC)C=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C17H19N3O5/c1-4-11(10-21)18-16(22)12-7-5-6-8-13(12)25-17-19-14(23-2)9-15(20-17)24-3/h5-11H,4H2,1-3H3,(H,18,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5491 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -4.10313	SlogP: 1.9934	Reactive groups: 1

Topological Properties
Globularity: 0.236209	Sterimol/B1: 3.12317	Sterimol/B2: 4.45881	Sterimol/B3: 5.7915
Sterimol/B4: 7.62666	Sterimol/L: 13.8121

Surface and Volume Properties
Accessible surface: 590.816	Positive charged surface: 424.893	Negative charged surface: 165.923	Volume: 321.875
Hydrophobic surface: 461.498	Hydrophilic surface: 129.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.