MMsINC Database Search


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

MMsINC code: MMs02302785

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)=37.6031 kcal/mol

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

Topological Properties
Globularity: 0.136413	Sterimol/B1: 2.12009	Sterimol/B2: 2.47968	Sterimol/B3: 4.2727
Sterimol/B4: 6.0463	Sterimol/L: 12.5241

Surface and Volume Properties
Accessible surface: 421.58	Positive charged surface: 251.166	Negative charged surface: 170.415	Volume: 200.5
Hydrophobic surface: 300.988	Hydrophilic surface: 120.592

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.