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MMsINC code: MMs00438806

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCCC(O)=O)cc1C(O)=O

InChI:

InChI=1/C16H20N2O6/c19-14(2-1-3-15(20)21)17-11-4-5-13(12(10-11)16(22)23)18-6-8-24-9-7-18/h4-5,10H,1-3,6-9H2,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.815 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -1.73671	SlogP: 1.4148	Reactive groups: 0

Topological Properties
Globularity: 0.0424627	Sterimol/B1: 2.98229	Sterimol/B2: 3.49127	Sterimol/B3: 4.0819
Sterimol/B4: 6.1404	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 584.819	Positive charged surface: 426.686	Negative charged surface: 158.132	Volume: 302.25
Hydrophobic surface: 341.803	Hydrophilic surface: 243.016

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00438807
ASINEX-ZINC05027384