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MMsINC code: MMs00590711

Type: Ionized
Formula: C₁₆H₁₉N₂O₄-

SMILES:

O=C(N1CCCCC1)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

InChI=1/C16H20N2O4/c19-14(8-9-15(20)21)17-13-7-3-2-6-12(13)16(22)18-10-4-1-5-11-18/h2-3,6-7H,1,4-5,8-11H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5187 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -2.40139	SlogP: 0.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0876116	Sterimol/B1: 2.59033	Sterimol/B2: 3.32427	Sterimol/B3: 4.08634
Sterimol/B4: 9.03778	Sterimol/L: 15.2452

Surface and Volume Properties
Accessible surface: 553.911	Positive charged surface: 355.089	Negative charged surface: 198.823	Volume: 289.875
Hydrophobic surface: 400.962	Hydrophilic surface: 152.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00590710
CHEMBRIDGE-ZINC00136398