MMsINC Database Search


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MMsINC code: MMs01786460

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1c2c(ccc(OCC(OCC)=O)c2)C(=O)C(Oc2ccccc2OCC)=C1C

InChI:

InChI=1/C22H22O7/c1-4-25-17-8-6-7-9-18(17)29-22-14(3)28-19-12-15(10-11-16(19)21(22)24)27-13-20(23)26-5-2/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.091 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.77004	SlogP: 3.9128	Reactive groups: 1

Topological Properties
Globularity: 0.0499159	Sterimol/B1: 2.31243	Sterimol/B2: 2.42163	Sterimol/B3: 6.31226
Sterimol/B4: 6.84445	Sterimol/L: 23.1203

Surface and Volume Properties
Accessible surface: 713.073	Positive charged surface: 454.982	Negative charged surface: 258.091	Volume: 370.75
Hydrophobic surface: 574.729	Hydrophilic surface: 138.344

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