MMsINC Database Search


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

MMsINC code: MMs03243833

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)NC(CC)c1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-3-10(12-11(13)14-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5577 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.13681	SlogP: 2.5892	Reactive groups: 0

Topological Properties
Globularity: 0.125912	Sterimol/B1: 2.34626	Sterimol/B2: 2.74923	Sterimol/B3: 3.9901
Sterimol/B4: 6.15089	Sterimol/L: 12.9574

Surface and Volume Properties
Accessible surface: 413.089	Positive charged surface: 284.558	Negative charged surface: 128.532	Volume: 199.375
Hydrophobic surface: 348.465	Hydrophilic surface: 64.624

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