MMsINC Database Search


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

MMsINC code: MMs03541178

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

Oc1ccccc1C(=O)C\C=C\C(=O)C(O)=O

InChI:

InChI=1/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7,13H,6H2,(H,16,17)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3959 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -2.04277	SlogP: 1.1749	Reactive groups: 1

Topological Properties
Globularity: 0.0358736	Sterimol/B1: 2.51982	Sterimol/B2: 3.07079	Sterimol/B3: 3.18701
Sterimol/B4: 5.75304	Sterimol/L: 15.6989

Surface and Volume Properties
Accessible surface: 445.46	Positive charged surface: 239.094	Negative charged surface: 206.366	Volume: 208.875
Hydrophobic surface: 225.205	Hydrophilic surface: 220.255

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03541179
PUBCHEM-ZINC06095108