MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03911725

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)=45.636 kcal/mol

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

Topological Properties
Globularity: 0.118274	Sterimol/B1: 3.13076	Sterimol/B2: 3.92985	Sterimol/B3: 4.93138
Sterimol/B4: 4.95241	Sterimol/L: 14.0046

Surface and Volume Properties
Accessible surface: 496.592	Positive charged surface: 318.682	Negative charged surface: 177.91	Volume: 247.25
Hydrophobic surface: 302.603	Hydrophilic surface: 193.989

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