MMsINC Database Search


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MMsINC code: MMs03779024

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O=C1NC(=O)N(COCCO)C(C(=O)c2ccccc2)=C1C

InChI:

InChI=1/C15H16N2O5/c1-10-12(13(19)11-5-3-2-4-6-11)17(9-22-8-7-18)15(21)16-14(10)20/h2-6,18H,7-9H2,1H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4138 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.36766	SlogP: 0.6615	Reactive groups: 1

Topological Properties
Globularity: 0.138494	Sterimol/B1: 2.32557	Sterimol/B2: 4.19211	Sterimol/B3: 5.44654
Sterimol/B4: 6.05473	Sterimol/L: 14.1747

Surface and Volume Properties
Accessible surface: 505.54	Positive charged surface: 324.746	Negative charged surface: 180.793	Volume: 273
Hydrophobic surface: 320.834	Hydrophilic surface: 184.706

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.