MMsINC Database Search


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

MMsINC code: MMs00484302

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C12H16N2O3/c1-13-8-11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7402 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.35526	SlogP: 0.01787	Reactive groups: 0

Topological Properties
Globularity: 0.112584	Sterimol/B1: 3.12636	Sterimol/B2: 3.72998	Sterimol/B3: 3.86778
Sterimol/B4: 7.60658	Sterimol/L: 12.6725

Surface and Volume Properties
Accessible surface: 470.374	Positive charged surface: 317.591	Negative charged surface: 152.783	Volume: 231.625
Hydrophobic surface: 326.41	Hydrophilic surface: 143.964

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00484303
BACHEM-ZINC02566276