MMsINC Database Search


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

MMsINC code: MMs02662802

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1ccc(NC(=O)CC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5597 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.87692	SlogP: 2.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0496385	Sterimol/B1: 2.24603	Sterimol/B2: 2.81049	Sterimol/B3: 4.23239
Sterimol/B4: 4.71918	Sterimol/L: 15.6623

Surface and Volume Properties
Accessible surface: 452.905	Positive charged surface: 325.599	Negative charged surface: 127.306	Volume: 215.75
Hydrophobic surface: 367.918	Hydrophilic surface: 84.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.