MMsINC Database Search


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

MMsINC code: MMs02302787

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-8(12-11(14)9(2)13)10-6-4-3-5-7-10/h3-9,13H,1-2H3,(H,12,14)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6189 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.98289	SlogP: 1.3401	Reactive groups: 0

Topological Properties
Globularity: 0.116688	Sterimol/B1: 2.18727	Sterimol/B2: 2.19908	Sterimol/B3: 4.72465
Sterimol/B4: 5.68658	Sterimol/L: 12.4821

Surface and Volume Properties
Accessible surface: 420.383	Positive charged surface: 249.044	Negative charged surface: 171.339	Volume: 200.625
Hydrophobic surface: 298.695	Hydrophilic surface: 121.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.