MMsINC Database Search


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

MMsINC code: MMs03945073

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1ccc(cc1)\C(=N\CC(OCC)=O)\c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-2-21-16(20)12-18-17(13-6-4-3-5-7-13)14-8-10-15(19)11-9-14/h3-11,19H,2,12H2,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3751 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.92589	SlogP: 2.7927	Reactive groups: 1

Topological Properties
Globularity: 0.0663135	Sterimol/B1: 2.94066	Sterimol/B2: 3.78021	Sterimol/B3: 3.89568
Sterimol/B4: 7.40585	Sterimol/L: 16.1331

Surface and Volume Properties
Accessible surface: 547.608	Positive charged surface: 341.335	Negative charged surface: 206.273	Volume: 283.125
Hydrophobic surface: 432.075	Hydrophilic surface: 115.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.