MMsINC Database Search


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

MMsINC code: MMs00484816

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)C(CC)C

InChI:

InChI=1/C13H19NO2/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6029 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.70394	SlogP: 2.3696	Reactive groups: 0

Topological Properties
Globularity: 0.0766389	Sterimol/B1: 2.40208	Sterimol/B2: 3.27768	Sterimol/B3: 3.46669
Sterimol/B4: 6.10146	Sterimol/L: 14.2297

Surface and Volume Properties
Accessible surface: 468.15	Positive charged surface: 308.706	Negative charged surface: 159.444	Volume: 235.5
Hydrophobic surface: 342.646	Hydrophilic surface: 125.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.