MMsINC Database Search


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

MMsINC code: MMs00009120

Type: Ionized
Formula: C₁₈H₁₂O₈-2

SMILES:

O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p-2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.17 kcal/mol

Physical Properties
Molecular Weight: 356.286 g/mol	logS: -4.45526	SlogP: -1.0626	Reactive groups: 0

Topological Properties
Globularity: 0.116231	Sterimol/B1: 2.40849	Sterimol/B2: 3.78347	Sterimol/B3: 4.99859
Sterimol/B4: 7.72945	Sterimol/L: 15.5672

Surface and Volume Properties
Accessible surface: 569.04	Positive charged surface: 237.792	Negative charged surface: 331.249	Volume: 308.375
Hydrophobic surface: 371.345	Hydrophilic surface: 197.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs00009119
ACROSORGANICS-ZINC01545269