MMsINC Database Search


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

MMsINC code: MMs00280755

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-4-15-11-7-5-10(6-8-11)13-12(14)9(2)3/h5-9H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0622 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.37546	SlogP: 2.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0390317	Sterimol/B1: 3.21474	Sterimol/B2: 3.30457	Sterimol/B3: 3.39657
Sterimol/B4: 4.14276	Sterimol/L: 15.7038

Surface and Volume Properties
Accessible surface: 458.963	Positive charged surface: 311.987	Negative charged surface: 146.976	Volume: 217.25
Hydrophobic surface: 357.467	Hydrophilic surface: 101.496

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.