MMsINC Database Search


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MMsINC code: MMs02275700

Type: Ionized
Formula: C₁₈H₁₅O₈-

SMILES:

O1c2cc(-c3c(OC)c(OC)c(OC)cc3C(=O)[O-])c(cc2OC1)C=O

InChI:

InChI=1/C18H16O8/c1-22-14-6-11(18(20)21)15(17(24-3)16(14)23-2)10-5-13-12(25-8-26-13)4-9(10)7-19/h4-7H,8H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.872 kcal/mol

Physical Properties
Molecular Weight: 359.31 g/mol	logS: -4.15346	SlogP: 1.2841	Reactive groups: 1

Topological Properties
Globularity: 0.171337	Sterimol/B1: 2.88516	Sterimol/B2: 4.11646	Sterimol/B3: 6.25856
Sterimol/B4: 6.38982	Sterimol/L: 15.3261

Surface and Volume Properties
Accessible surface: 555.797	Positive charged surface: 390.915	Negative charged surface: 164.631	Volume: 312.375
Hydrophobic surface: 369.645	Hydrophilic surface: 186.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 2	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:

MMs02275699
NCID-ZINC01630490