MMsINC Database Search


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

MMsINC code: MMs00446119

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1C)cccc2

InChI:

InChI=1/C12H13NO2/c1-3-13-10-7-5-4-6-9(10)11(14)8(2)12(13)15/h4-7,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5881 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.12744	SlogP: 2.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0709532	Sterimol/B1: 2.07529	Sterimol/B2: 2.28694	Sterimol/B3: 3.42685
Sterimol/B4: 8.06624	Sterimol/L: 10.5166

Surface and Volume Properties
Accessible surface: 401.939	Positive charged surface: 249.536	Negative charged surface: 152.403	Volume: 199.25
Hydrophobic surface: 318.031	Hydrophilic surface: 83.908

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.