MMsINC Database Search


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

MMsINC code: MMs01973903

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1cc(ccc1)C)/C

InChI:

InChI=1/C16H16N2O3/c1-10-4-3-5-12(8-10)16(21)18-17-11(2)14-7-6-13(19)9-15(14)20/h3-9,19-20H,1-2H3,(H,18,21)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.046 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.59433	SlogP: 2.56022	Reactive groups: 0

Topological Properties
Globularity: 0.00648634	Sterimol/B1: 2.428	Sterimol/B2: 2.50845	Sterimol/B3: 2.73508
Sterimol/B4: 5.77771	Sterimol/L: 17.6364

Surface and Volume Properties
Accessible surface: 532.742	Positive charged surface: 309.527	Negative charged surface: 223.215	Volume: 274.625
Hydrophobic surface: 394.64	Hydrophilic surface: 138.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.