MMsINC Database Search


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

MMsINC code: MMs01456734

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1N(CC(=O)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c1-9(16)8-15-11(17)13(2,14-12(15)18)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.511 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.46831	SlogP: 1.3541	Reactive groups: 1

Topological Properties
Globularity: 0.122841	Sterimol/B1: 3.72134	Sterimol/B2: 3.78276	Sterimol/B3: 4.0618
Sterimol/B4: 4.38505	Sterimol/L: 14.03

Surface and Volume Properties
Accessible surface: 451.721	Positive charged surface: 256.558	Negative charged surface: 195.162	Volume: 232.125
Hydrophobic surface: 318.992	Hydrophilic surface: 132.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.