MMsINC Database Search


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

MMsINC code: MMs02850105

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OCC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-7-11(10(14)6-13)8-4-2-3-5-9(8)12-7/h2-5,12-13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7602 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.09054	SlogP: 1.65132	Reactive groups: 0

Topological Properties
Globularity: 0.0613738	Sterimol/B1: 2.5093	Sterimol/B2: 2.8354	Sterimol/B3: 3.36733
Sterimol/B4: 6.37374	Sterimol/L: 11.5108

Surface and Volume Properties
Accessible surface: 393.724	Positive charged surface: 227.848	Negative charged surface: 161.185	Volume: 182.75
Hydrophobic surface: 280.616	Hydrophilic surface: 113.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.