MMsINC Database Search


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

MMsINC code: MMs01738994

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(C(=O)c1c(c[nH]c1C)-c1ccccc1)C

InChI:

InChI=1/C13H13NO2/c1-9-12(13(15)16-2)11(8-14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6054 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.9496	SlogP: 2.77672	Reactive groups: 0

Topological Properties
Globularity: 0.0756844	Sterimol/B1: 2.95243	Sterimol/B2: 3.3484	Sterimol/B3: 3.71938
Sterimol/B4: 6.48009	Sterimol/L: 12.2153

Surface and Volume Properties
Accessible surface: 441.371	Positive charged surface: 273.854	Negative charged surface: 167.517	Volume: 218.5
Hydrophobic surface: 356.831	Hydrophilic surface: 84.54

Pharmacophoric Properties
Hydrogen bond donors: 1	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.