MMsINC Database Search


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

MMsINC code: MMs03078851

Type: Ionized
Formula: C₁₂H₉O₄-

SMILES:

O=C(C\C=C/C(=O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3744 kcal/mol

Physical Properties
Molecular Weight: 217.2 g/mol	logS: -2.66517	SlogP: 0.1346	Reactive groups: 1

Topological Properties
Globularity: 0.046126	Sterimol/B1: 2.72481	Sterimol/B2: 3.21459	Sterimol/B3: 3.50744
Sterimol/B4: 4.86437	Sterimol/L: 14.3163

Surface and Volume Properties
Accessible surface: 426.898	Positive charged surface: 199.115	Negative charged surface: 227.783	Volume: 201.625
Hydrophobic surface: 251.055	Hydrophilic surface: 175.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03078848
PUBCHEM-ZINC03869724