MMsINC Database Search


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

MMsINC code: MMs02282632

Type: Ionized
Formula: C₁₈H₁₆O₆-2

SMILES:

Oc1c(cc(cc1C(=O)[O-])Cc1cc(C(=O)[O-])c(O)c(c1)C)CC

InChI:

InChI=1/C18H18O6/c1-3-12-6-11(8-14(16(12)20)18(23)24)5-10-4-9(2)15(19)13(7-10)17(21)22/h4,6-8,19-20H,3,5H2,1-2H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6869 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.07322	SlogP: 0.28636	Reactive groups: 0

Topological Properties
Globularity: 0.108486	Sterimol/B1: 3.61302	Sterimol/B2: 4.05839	Sterimol/B3: 4.22255
Sterimol/B4: 7.47319	Sterimol/L: 14.4545

Surface and Volume Properties
Accessible surface: 552.845	Positive charged surface: 291.629	Negative charged surface: 261.216	Volume: 296.125
Hydrophobic surface: 317.099	Hydrophilic surface: 235.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs02282631
NCID-ZINC01640617