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MMsINC code: MMs01874543

Type: Ionized
Formula: C₂₂H₁₃O₆-

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2)=C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H14O6/c23-13-10-11-17-18(12-13)28-20(15-8-4-5-9-16(15)22(25)26)21(19(17)24)27-14-6-2-1-3-7-14/h1-12,23H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.186 kcal/mol

Physical Properties
Molecular Weight: 373.34 g/mol	logS: -6.23513	SlogP: 2.7786	Reactive groups: 1

Topological Properties
Globularity: 0.200871	Sterimol/B1: 2.21035	Sterimol/B2: 3.78936	Sterimol/B3: 5.0464
Sterimol/B4: 10.0245	Sterimol/L: 14.0487

Surface and Volume Properties
Accessible surface: 583.262	Positive charged surface: 296.028	Negative charged surface: 287.233	Volume: 334.25
Hydrophobic surface: 447.578	Hydrophilic surface: 135.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01874542
IBS-ZINC04024285