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MMsINC code: MMs00835563

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)CCC(=O)[O-]

InChI:

InChI=1/C13H16N2O4/c1-9(16)15(2)11-5-3-10(4-6-11)14-12(17)7-8-13(18)19/h3-6H,7-8H2,1-2H3,(H,14,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8915 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -1.71056	SlogP: 0.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0125542	Sterimol/B1: 2.33441	Sterimol/B2: 2.82248	Sterimol/B3: 3.36019
Sterimol/B4: 4.19327	Sterimol/L: 17.8145

Surface and Volume Properties
Accessible surface: 502.085	Positive charged surface: 304.288	Negative charged surface: 197.798	Volume: 246.375
Hydrophobic surface: 323.895	Hydrophilic surface: 178.19

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

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Parent related molecule:

MMs00835562
CHEMDIV-ZINC00174001