MMsINC Database Search


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

MMsINC code: MMs00089527

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccccc1OC)cccc2OC

InChI:

InChI=1/C18H16N2O4/c1-22-14-8-4-3-7-13(14)20-18-12(17(19)21)10-11-6-5-9-15(23-2)16(11)24-18/h3-10H,1-2H3,(H2,19,21)/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.475 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -5.07854	SlogP: 2.6951	Reactive groups: 0

Topological Properties
Globularity: 0.184246	Sterimol/B1: 2.08052	Sterimol/B2: 2.27556	Sterimol/B3: 6.25336
Sterimol/B4: 6.90561	Sterimol/L: 14.685

Surface and Volume Properties
Accessible surface: 538.06	Positive charged surface: 367.149	Negative charged surface: 170.911	Volume: 296
Hydrophobic surface: 433.822	Hydrophilic surface: 104.238

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.