MMsINC Database Search


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MMsINC code: MMs02237897

Type: Neutral
Formula: C₂₂H₁₅O₆+

SMILES:

[O+]=1c2c(CC(=O)C=1c1ccc(O)cc1)c(OC(=O)c1ccccc1)cc(O)c2

InChI:

InChI=1/C22H14O6/c23-15-8-6-13(7-9-15)21-18(25)12-17-19(27-21)10-16(24)11-20(17)28-22(26)14-4-2-1-3-5-14/h1-11H,12H2,(H-,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.695 kcal/mol

Physical Properties
Molecular Weight: 375.356 g/mol	logS: -5.57091	SlogP: 3.04167	Reactive groups: 0

Topological Properties
Globularity: 0.0463085	Sterimol/B1: 2.78898	Sterimol/B2: 3.59412	Sterimol/B3: 3.81924
Sterimol/B4: 8.75389	Sterimol/L: 18.5987

Surface and Volume Properties
Accessible surface: 619.878	Positive charged surface: 346.786	Negative charged surface: 273.092	Volume: 335.625
Hydrophobic surface: 445.462	Hydrophilic surface: 174.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.