MMsINC Database Search


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

MMsINC code: MMs00621219

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CC(NC(=O)c1cc(ccc1)C)C)C

InChI:

InChI=1/C12H17NO2/c1-9-5-4-6-11(7-9)12(14)13-10(2)8-15-3/h4-7,10H,8H2,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0401 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.47478	SlogP: 1.75972	Reactive groups: 0

Topological Properties
Globularity: 0.0431554	Sterimol/B1: 2.95329	Sterimol/B2: 3.33846	Sterimol/B3: 3.45482
Sterimol/B4: 5.14017	Sterimol/L: 14.5174

Surface and Volume Properties
Accessible surface: 461.808	Positive charged surface: 323.79	Negative charged surface: 138.019	Volume: 219.25
Hydrophobic surface: 406.073	Hydrophilic surface: 55.735

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.