MMsINC Database Search


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

MMsINC code: MMs01291737

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCNC(=O)C)c1ccc(cc1)CCC

InChI:

InChI=1/C13H19NO2/c1-3-4-12-5-7-13(8-6-12)16-10-9-14-11(2)15/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9424 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.11955	SlogP: 2.15397	Reactive groups: 0

Topological Properties
Globularity: 0.0354677	Sterimol/B1: 3.08202	Sterimol/B2: 3.20744	Sterimol/B3: 3.65469
Sterimol/B4: 3.68264	Sterimol/L: 17.2355

Surface and Volume Properties
Accessible surface: 500.685	Positive charged surface: 344.846	Negative charged surface: 155.839	Volume: 237.75
Hydrophobic surface: 415.753	Hydrophilic surface: 84.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.