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MMsINC code: MMs00341194

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O1CCCC1C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C13H15NO4/c1-8-9(13(16)17)4-2-5-10(8)14-12(15)11-6-3-7-18-11/h2,4-5,11H,3,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0318 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.67231	SlogP: 0.47602	Reactive groups: 0

Topological Properties
Globularity: 0.05347	Sterimol/B1: 1.98043	Sterimol/B2: 2.77867	Sterimol/B3: 3.57303
Sterimol/B4: 6.82652	Sterimol/L: 14.6161

Surface and Volume Properties
Accessible surface: 460.632	Positive charged surface: 269.723	Negative charged surface: 190.909	Volume: 232.375
Hydrophobic surface: 335.908	Hydrophilic surface: 124.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00341193
ASINEX-ZINC04487582