MMsINC Database Search


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

MMsINC code: MMs00018095

Type: Neutral
Formula: C₂₀H₁₂O₇

SMILES:

O1C=2C(C=CC(=O)C=2O)=C(c2c1c(O)c(O)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C20H12O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,21,23-24H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.416 kcal/mol

Physical Properties
Molecular Weight: 364.309 g/mol	logS: -4.64773	SlogP: 2.71609	Reactive groups: 1

Topological Properties
Globularity: 0.190718	Sterimol/B1: 2.39937	Sterimol/B2: 3.90507	Sterimol/B3: 6.7422
Sterimol/B4: 8.78252	Sterimol/L: 12.9609

Surface and Volume Properties
Accessible surface: 548.535	Positive charged surface: 313.813	Negative charged surface: 232.462	Volume: 305.5
Hydrophobic surface: 292.977	Hydrophilic surface: 255.558

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00018096
ACROSORGANICS-ZINC04284433