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MMsINC code: MMs00438807

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1914 kcal/mol

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -1.99716	SlogP: 0.0801	Reactive groups: 0

Topological Properties
Globularity: 0.0267721	Sterimol/B1: 2.93301	Sterimol/B2: 3.30776	Sterimol/B3: 3.53835
Sterimol/B4: 6.34316	Sterimol/L: 19.1991

Surface and Volume Properties
Accessible surface: 578.422	Positive charged surface: 388.316	Negative charged surface: 190.105	Volume: 305.875
Hydrophobic surface: 337.62	Hydrophilic surface: 240.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00438806
ASINEX-ZINC05027384