MMsINC Database Search


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

MMsINC code: MMs02505510

Type: Neutral
Formula: C₁₈H₁₂O₈

SMILES:

Oc1c2c(ccc1CC(O)=O)C(=O)c1c(c(O)c(cc1)CC(O)=O)C2=O

InChI:

InChI=1/C18H12O8/c19-11(20)5-7-1-3-9-13(15(7)23)18(26)14-10(17(9)25)4-2-8(16(14)24)6-12(21)22/h1-4,23-24H,5-6H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4015 kcal/mol

Physical Properties
Molecular Weight: 356.286 g/mol	logS: -3.22284	SlogP: 1.12734	Reactive groups: 0

Topological Properties
Globularity: 0.0549707	Sterimol/B1: 2.97368	Sterimol/B2: 3.71016	Sterimol/B3: 3.80753
Sterimol/B4: 5.2885	Sterimol/L: 16.6221

Surface and Volume Properties
Accessible surface: 551.734	Positive charged surface: 321.65	Negative charged surface: 230.084	Volume: 293.875
Hydrophobic surface: 236.608	Hydrophilic surface: 315.126

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02505511
NCID-ZINC05840584