MMsINC Database Search


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

MMsINC code: MMs02741996

Type: Neutral
Formula: C₁₈H₁₆O₈

SMILES:

O1c2c(C(=O)C(OC(=O)C)C1c1ccc(O)cc1)c(O)c(OC)c(O)c2

InChI:

InChI=1/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.049 kcal/mol

Physical Properties
Molecular Weight: 360.318 g/mol	logS: -3.03697	SlogP: 2.1556	Reactive groups: 0

Topological Properties
Globularity: 0.181227	Sterimol/B1: 2.31641	Sterimol/B2: 3.9401	Sterimol/B3: 4.40133
Sterimol/B4: 10.5247	Sterimol/L: 13.7457

Surface and Volume Properties
Accessible surface: 565.48	Positive charged surface: 354.992	Negative charged surface: 210.488	Volume: 308.125
Hydrophobic surface: 357.596	Hydrophilic surface: 207.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.