MMsINC Database Search


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

MMsINC code: MMs03278208

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

Oc1ccc(cc1/C(=N\O)/C(CC)C)C

InChI:

InChI=1/C12H17NO2/c1-4-9(3)12(13-15)10-7-8(2)5-6-11(10)14/h5-7,9,14-15H,4H2,1-3H3/b13-12+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1098 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.5431	SlogP: 2.92502	Reactive groups: 0

Topological Properties
Globularity: 0.135983	Sterimol/B1: 2.57415	Sterimol/B2: 2.62478	Sterimol/B3: 4.64778
Sterimol/B4: 6.88482	Sterimol/L: 11.2581

Surface and Volume Properties
Accessible surface: 433.103	Positive charged surface: 280.437	Negative charged surface: 152.666	Volume: 214.125
Hydrophobic surface: 287.871	Hydrophilic surface: 145.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.