MMsINC Database Search


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

MMsINC code: MMs01515283

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(CC=C)c1ccc(cc1OC)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C18H18N2O4/c1-3-10-24-16-9-4-13(11-17(16)23-2)12-19-20-18(22)14-5-7-15(21)8-6-14/h3-9,11-12,21H,1,10H2,2H3,(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.004 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.77319	SlogP: 2.7295	Reactive groups: 0

Topological Properties
Globularity: 0.00615979	Sterimol/B1: 2.22248	Sterimol/B2: 2.57834	Sterimol/B3: 2.66926
Sterimol/B4: 8.33335	Sterimol/L: 21.0256

Surface and Volume Properties
Accessible surface: 628.031	Positive charged surface: 397.251	Negative charged surface: 230.78	Volume: 313.5
Hydrophobic surface: 427.226	Hydrophilic surface: 200.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.