MMsINC Database Search


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MMsINC code: MMs00018096

Type: Ionized
Formula: C₂₀H₁₁O₇-

SMILES:

O1C=2C(C=CC(=O)C=2O)=C(c2c1c(O)c(O)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H12O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h1-8,21,23-24H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5719 kcal/mol

Physical Properties
Molecular Weight: 363.301 g/mol	logS: -4.90818	SlogP: 1.38139	Reactive groups: 1

Topological Properties
Globularity: 0.147687	Sterimol/B1: 2.46329	Sterimol/B2: 4.57601	Sterimol/B3: 6.36447
Sterimol/B4: 8.26545	Sterimol/L: 13.2171

Surface and Volume Properties
Accessible surface: 535.87	Positive charged surface: 275.713	Negative charged surface: 257.475	Volume: 304.5
Hydrophobic surface: 301.726	Hydrophilic surface: 234.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00018095
ACROSORGANICS-ZINC04284433