MMsINC Database Search


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MMsINC code: MMs00601249

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)C)=C/c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C17H20N2O5/c1-12(20)18-16(17(22)19-7-9-23-10-8-19)11-14-3-5-15(6-4-14)24-13(2)21/h3-6,11H,7-10H2,1-2H3,(H,18,20)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.204 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.82132	SlogP: 0.9477	Reactive groups: 0

Topological Properties
Globularity: 0.114628	Sterimol/B1: 2.48313	Sterimol/B2: 3.19265	Sterimol/B3: 4.87516
Sterimol/B4: 8.01583	Sterimol/L: 16.4828

Surface and Volume Properties
Accessible surface: 570.515	Positive charged surface: 393.308	Negative charged surface: 177.207	Volume: 307.75
Hydrophobic surface: 459.894	Hydrophilic surface: 110.621

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.