MMsINC Database Search


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

MMsINC code: MMs03348062

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(CC)c1c2NC=CC(=O)c2ccc1

InChI:

InChI=1/C11H11NO2/c1-2-14-10-5-3-4-8-9(13)6-7-12-11(8)10/h3-7H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9337 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.28525	SlogP: 2.2072	Reactive groups: 1

Topological Properties
Globularity: 0.0170859	Sterimol/B1: 2.3769	Sterimol/B2: 2.37881	Sterimol/B3: 3.70917
Sterimol/B4: 6.05265	Sterimol/L: 12.4086

Surface and Volume Properties
Accessible surface: 390.332	Positive charged surface: 240.484	Negative charged surface: 149.848	Volume: 184.25
Hydrophobic surface: 301.549	Hydrophilic surface: 88.783

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.