MMsINC Database Search


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

MMsINC code: MMs00482231

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8512 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.60689	SlogP: 0.14567	Reactive groups: 0

Topological Properties
Globularity: 0.166457	Sterimol/B1: 2.4891	Sterimol/B2: 3.61427	Sterimol/B3: 4.46004
Sterimol/B4: 6.90409	Sterimol/L: 11.6383

Surface and Volume Properties
Accessible surface: 459.605	Positive charged surface: 285.812	Negative charged surface: 173.792	Volume: 228.125
Hydrophobic surface: 271.317	Hydrophilic surface: 188.288

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.