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MMsINC code: MMs02257486

Type: Neutral
Formula: C₂₂H₂₀O₈

SMILES:

O1C(C(O)CO)C(OCC(=O)c2ccccc2)=C(OCC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C22H20O8/c23-11-16(24)19-20(28-12-17(25)14-7-3-1-4-8-14)21(22(27)30-19)29-13-18(26)15-9-5-2-6-10-15/h1-10,16,19,23-24H,11-13H2/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.443 kcal/mol

Physical Properties
Molecular Weight: 412.394 g/mol	logS: -4.61961	SlogP: 1.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0736244	Sterimol/B1: 3.33701	Sterimol/B2: 3.50897	Sterimol/B3: 3.96125
Sterimol/B4: 10.8857	Sterimol/L: 16.3206

Surface and Volume Properties
Accessible surface: 656.233	Positive charged surface: 373.005	Negative charged surface: 283.228	Volume: 372.75
Hydrophobic surface: 450.081	Hydrophilic surface: 206.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.