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MMsINC code: MMs01944042

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

OCC(NC(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C14H16N2O4/c17-8-12(14(19)20)16-13(18)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,17H,5-6,8H2,(H,16,18)(H,19,20)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9259 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -1.81805	SlogP: -0.67253	Reactive groups: 0

Topological Properties
Globularity: 0.0610202	Sterimol/B1: 2.53605	Sterimol/B2: 3.2602	Sterimol/B3: 4.40287
Sterimol/B4: 6.6245	Sterimol/L: 15.5704

Surface and Volume Properties
Accessible surface: 497.407	Positive charged surface: 283.444	Negative charged surface: 209.914	Volume: 255.875
Hydrophobic surface: 296.843	Hydrophilic surface: 200.564

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01944041
IBS-ZINC05352604