MMsINC Database Search


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

MMsINC code: MMs03125515

Type: Neutral
Formula: C₁₄H₁₀O₈

SMILES:

OC(=O)c1cc(\C=C/C(O)=O)c(cc1\C=C/C(O)=O)C(O)=O

InChI:

InChI=1/C14H10O8/c15-11(16)3-1-7-5-10(14(21)22)8(2-4-12(17)18)6-9(7)13(19)20/h1-6H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/b3-1-,4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7341 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -2.27412	SlogP: 1.2786	Reactive groups: 0

Topological Properties
Globularity: 0.215187	Sterimol/B1: 2.18687	Sterimol/B2: 4.83186	Sterimol/B3: 5.01697
Sterimol/B4: 6.89939	Sterimol/L: 12.2921

Surface and Volume Properties
Accessible surface: 483.311	Positive charged surface: 285.373	Negative charged surface: 197.938	Volume: 249.25
Hydrophobic surface: 157.819	Hydrophilic surface: 325.492

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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

MMs03125516
PUBCHEM-ZINC04486465