MMsINC Database Search


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

MMsINC code: MMs00767477

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(O\N=C(/N)\c1ccc(OC)cc1)=O)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O4/c1-12-4-3-5-15(10-12)22-11-16(20)23-19-17(18)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.666 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.52935	SlogP: 2.24612	Reactive groups: 0

Topological Properties
Globularity: 0.00388122	Sterimol/B1: 2.35156	Sterimol/B2: 2.37816	Sterimol/B3: 2.51232
Sterimol/B4: 6.6921	Sterimol/L: 20.3351

Surface and Volume Properties
Accessible surface: 606.26	Positive charged surface: 387.413	Negative charged surface: 218.847	Volume: 301.375
Hydrophobic surface: 477.251	Hydrophilic surface: 129.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.