MMsINC Database Search


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

MMsINC code: MMs00831410

Type: Ionized
Formula: C₁₈H₁₂O₆-2

SMILES:

o1c2c(cc(OC(C(=O)[O-])C)cc2)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C18H14O6/c1-10(17(19)20)23-12-7-8-14-13(9-12)15(18(21)22)16(24-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)(H,21,22)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5368 kcal/mol

Physical Properties
Molecular Weight: 324.288 g/mol	logS: -6.08912	SlogP: 0.9805	Reactive groups: 0

Topological Properties
Globularity: 0.0312328	Sterimol/B1: 2.38452	Sterimol/B2: 3.27711	Sterimol/B3: 4.48956
Sterimol/B4: 6.19305	Sterimol/L: 17.6288

Surface and Volume Properties
Accessible surface: 545.938	Positive charged surface: 261.38	Negative charged surface: 279.378	Volume: 288.5
Hydrophobic surface: 356.36	Hydrophilic surface: 189.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs00831409
CHEMDIV-ZINC00083636