MMsINC Database Search


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

MMsINC code: MMs03384890

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

Oc1cc(ccc1O)CC(OC(=O)\C=C/c1cc(O)c(O)cc1)C(O)=O

InChI:

InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.031 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -2.64984	SlogP: 1.76127	Reactive groups: 0

Topological Properties
Globularity: 0.2347	Sterimol/B1: 3.38212	Sterimol/B2: 5.35221	Sterimol/B3: 5.46718
Sterimol/B4: 5.83139	Sterimol/L: 13.5066

Surface and Volume Properties
Accessible surface: 585.703	Positive charged surface: 348.969	Negative charged surface: 236.734	Volume: 312.375
Hydrophobic surface: 297.095	Hydrophilic surface: 288.608

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03384891
PUBCHEM-ZINC05784598