MMsINC Database Search


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

MMsINC code: MMs00000776

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)CC(N)c1ccccc1CC)CC

InChI:

InChI=1/C13H19NO2/c1-3-10-7-5-6-8-11(10)12(14)9-13(15)16-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3978 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.65624	SlogP: 2.29747	Reactive groups: 1

Topological Properties
Globularity: 0.108563	Sterimol/B1: 2.43075	Sterimol/B2: 2.97758	Sterimol/B3: 4.06909
Sterimol/B4: 7.04762	Sterimol/L: 14.6597

Surface and Volume Properties
Accessible surface: 472.625	Positive charged surface: 314.485	Negative charged surface: 158.14	Volume: 234
Hydrophobic surface: 347.524	Hydrophilic surface: 125.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.