MMsINC Database Search


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MMsINC code: MMs01461449

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=N\NC(OC)=O

InChI:

InChI=1/C15H22N2O4/c1-11(2)7-8-21-13-6-5-12(9-14(13)19-3)10-16-17-15(18)20-4/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6988 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.50725	SlogP: 2.81	Reactive groups: 0

Topological Properties
Globularity: 0.020757	Sterimol/B1: 2.34585	Sterimol/B2: 3.46872	Sterimol/B3: 3.82682
Sterimol/B4: 9.2819	Sterimol/L: 17.6151

Surface and Volume Properties
Accessible surface: 599.194	Positive charged surface: 456.615	Negative charged surface: 142.578	Volume: 295.375
Hydrophobic surface: 437.746	Hydrophilic surface: 161.448

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.