MMsINC Database Search


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MMsINC code: MMs03414281

Type: Ionized
Formula: C₂₀H₁₃O₅-

SMILES:

O1c2c(ccc(O)c2)C(c2c1cc(O)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.734 kcal/mol

Physical Properties
Molecular Weight: 333.319 g/mol	logS: -4.88517	SlogP: 2.7472	Reactive groups: 0

Topological Properties
Globularity: 0.247047	Sterimol/B1: 2.56826	Sterimol/B2: 3.74925	Sterimol/B3: 6.74242
Sterimol/B4: 7.90134	Sterimol/L: 13.415

Surface and Volume Properties
Accessible surface: 531.06	Positive charged surface: 264.176	Negative charged surface: 266.883	Volume: 300.75
Hydrophobic surface: 365.576	Hydrophilic surface: 165.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03414280
PUBCHEM-ZINC05847030