MMsINC Database Search


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MMsINC code: MMs03116404

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O(CCCC(OCC(=O)NC(=O)N)=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H18N2O6/c1-20-10-4-6-11(7-5-10)21-8-2-3-13(18)22-9-12(17)16-14(15)19/h4-7H,2-3,8-9H2,1H3,(H3,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7183 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -2.48459	SlogP: 0.5923	Reactive groups: 1

Topological Properties
Globularity: 0.00619933	Sterimol/B1: 2.24028	Sterimol/B2: 2.3759	Sterimol/B3: 2.37809
Sterimol/B4: 6.14194	Sterimol/L: 21.9309

Surface and Volume Properties
Accessible surface: 591.606	Positive charged surface: 413.656	Negative charged surface: 177.949	Volume: 281.25
Hydrophobic surface: 367.067	Hydrophilic surface: 224.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.