MMsINC Database Search


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

MMsINC code: MMs03003297

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OCC(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C12H17NO2/c1-9(2)11(8-14)13-12(15)10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4006 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.05922	SlogP: 1.4333	Reactive groups: 0

Topological Properties
Globularity: 0.114452	Sterimol/B1: 2.29946	Sterimol/B2: 2.56792	Sterimol/B3: 4.43417
Sterimol/B4: 5.93822	Sterimol/L: 13.4185

Surface and Volume Properties
Accessible surface: 441.528	Positive charged surface: 281.929	Negative charged surface: 159.599	Volume: 216.625
Hydrophobic surface: 327.927	Hydrophilic surface: 113.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.