MMsINC Database Search


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

MMsINC code: MMs01989825

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)CN1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(17)10-14-6-8-15(9-7-14)13(18)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.95 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.46759	SlogP: 0.529	Reactive groups: 0

Topological Properties
Globularity: 0.100688	Sterimol/B1: 2.82143	Sterimol/B2: 3.20615	Sterimol/B3: 3.6734
Sterimol/B4: 5.90038	Sterimol/L: 13.7811

Surface and Volume Properties
Accessible surface: 463.36	Positive charged surface: 311.811	Negative charged surface: 151.549	Volume: 235.875
Hydrophobic surface: 335.172	Hydrophilic surface: 128.188

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.