MMsINC Database Search


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

MMsINC code: MMs02322918

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(Cc1cc(ccc1)C)C(=O)N(CC)CC

InChI:

InChI=1/C13H19NO2/c1-4-14(5-2)13(15)16-10-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9911 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.63018	SlogP: 3.23982	Reactive groups: 0

Topological Properties
Globularity: 0.118247	Sterimol/B1: 1.969	Sterimol/B2: 2.43976	Sterimol/B3: 4.98035
Sterimol/B4: 6.08781	Sterimol/L: 13.8493

Surface and Volume Properties
Accessible surface: 485.643	Positive charged surface: 329.935	Negative charged surface: 155.707	Volume: 239.375
Hydrophobic surface: 407.335	Hydrophilic surface: 78.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.