MMsINC Database Search


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MMsINC code: MMs00854206

Type: Tautomer
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C\C(=O)NCC

InChI:

InChI=1/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-7,14,16H,2H2,1H3,(H,13,15)(H,17,18)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9206 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.88638	SlogP: 1.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0910721	Sterimol/B1: 2.66666	Sterimol/B2: 4.04595	Sterimol/B3: 4.87625
Sterimol/B4: 4.91825	Sterimol/L: 13.9813

Surface and Volume Properties
Accessible surface: 471.8	Positive charged surface: 308.24	Negative charged surface: 163.56	Volume: 230.375
Hydrophobic surface: 288.625	Hydrophilic surface: 183.175

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00854204
CHEMDIV-ZINC00500128