MMsINC Database Search


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

MMsINC code: MMs02237355

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O1CCN(CC1)CNC(=O)c1ccccc1O

InChI:

InChI=1/C12H16N2O3/c15-11-4-2-1-3-10(11)12(16)13-9-14-5-7-17-8-6-14/h1-4,15H,5-9H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3348 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.06393	SlogP: 0.4117	Reactive groups: 0

Topological Properties
Globularity: 0.087473	Sterimol/B1: 2.53522	Sterimol/B2: 3.4421	Sterimol/B3: 3.78573
Sterimol/B4: 5.80251	Sterimol/L: 13.8853

Surface and Volume Properties
Accessible surface: 462.208	Positive charged surface: 339.84	Negative charged surface: 122.368	Volume: 225.875
Hydrophobic surface: 363.206	Hydrophilic surface: 99.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.