MMsINC Database Search


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MMsINC code: MMs03911729

Type: Ionized
Formula: C₁₃H₁₅N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C(\O)/NC(C)C

InChI:

InChI=1/C13H16N2O4/c1-8(2)14-11(16)7-12(17)15-10-6-4-3-5-9(10)13(18)19/h3-8,14,16H,1-2H3,(H,15,17)(H,18,19)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.40665 kcal/mol

Physical Properties
Molecular Weight: 263.273 g/mol	logS: -2.47404	SlogP: 0.386	Reactive groups: 0

Topological Properties
Globularity: 0.0325771	Sterimol/B1: 2.50602	Sterimol/B2: 3.32795	Sterimol/B3: 4.19925
Sterimol/B4: 6.0094	Sterimol/L: 14.7961

Surface and Volume Properties
Accessible surface: 500.254	Positive charged surface: 288.247	Negative charged surface: 212.007	Volume: 246.125
Hydrophobic surface: 312.595	Hydrophilic surface: 187.659

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03911723
SIAL-ZINC00045280