MMsINC Database Search


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

MMsINC code: MMs03372360

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C15H15NO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(17)18/h1-2,4-9H,3,10,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5397 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.44493	SlogP: 2.95297	Reactive groups: 0

Topological Properties
Globularity: 0.0267671	Sterimol/B1: 2.29564	Sterimol/B2: 2.42826	Sterimol/B3: 3.79444
Sterimol/B4: 4.82719	Sterimol/L: 17.036

Surface and Volume Properties
Accessible surface: 480.004	Positive charged surface: 272.42	Negative charged surface: 196.512	Volume: 240.5
Hydrophobic surface: 318.266	Hydrophilic surface: 161.738

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03372361
PUBCHEM-ZINC05757144