MMsINC Database Search


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

MMsINC code: MMs00618924

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1ccc(OC)cc1)c1ccc(cc1)\C=N\O

InChI:

InChI=1/C15H13NO4/c1-19-13-8-4-12(5-9-13)15(17)20-14-6-2-11(3-7-14)10-16-18/h2-10,18H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5836 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.37065	SlogP: 2.7225	Reactive groups: 0

Topological Properties
Globularity: 0.03725	Sterimol/B1: 2.40311	Sterimol/B2: 3.10356	Sterimol/B3: 3.29261
Sterimol/B4: 4.72549	Sterimol/L: 18.9033

Surface and Volume Properties
Accessible surface: 520.274	Positive charged surface: 323.564	Negative charged surface: 196.71	Volume: 254.375
Hydrophobic surface: 382.531	Hydrophilic surface: 137.743

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.