MMsINC Database Search


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MMsINC code: MMs03911726

Type: Tautomer
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/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/h3-8,15,17H,1-2H3,(H,14,16)(H,18,19)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9283 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.21359	SlogP: 1.7207	Reactive groups: 0

Topological Properties
Globularity: 0.0496818	Sterimol/B1: 3.13057	Sterimol/B2: 3.16531	Sterimol/B3: 3.27739
Sterimol/B4: 6.11603	Sterimol/L: 15.7503

Surface and Volume Properties
Accessible surface: 499.128	Positive charged surface: 322.99	Negative charged surface: 176.138	Volume: 248
Hydrophobic surface: 298.826	Hydrophilic surface: 200.302

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:

MMs03911723
SIAL-ZINC00045280