MMsINC Database Search


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

MMsINC code: MMs03297455

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)NC)\C#N)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H12N2O4/c1-18-15(19)12(9-17)8-13-5-6-14(22-13)10-3-2-4-11(7-10)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1894 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.53994	SlogP: 2.29778	Reactive groups: 0

Topological Properties
Globularity: 0.00296672	Sterimol/B1: 2.37456	Sterimol/B2: 2.37544	Sterimol/B3: 4.11734
Sterimol/B4: 7.00969	Sterimol/L: 15.5679

Surface and Volume Properties
Accessible surface: 527.612	Positive charged surface: 312.462	Negative charged surface: 215.15	Volume: 272.75
Hydrophobic surface: 335.929	Hydrophilic surface: 191.683

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

MMs03297456
PUBCHEM-ZINC05525880