MMsINC Database Search


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MMsINC code: MMs01786972

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1C=C(C(=O)c2c1cc(OCC(OC(C)C)=O)cc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H22O7/c1-13(2)29-21(23)12-27-15-6-7-16-19(10-15)28-11-17(22(16)24)14-5-8-18(25-3)20(9-14)26-4/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.264 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.47301	SlogP: 3.6504	Reactive groups: 1

Topological Properties
Globularity: 0.0169403	Sterimol/B1: 2.48379	Sterimol/B2: 4.10561	Sterimol/B3: 4.22973
Sterimol/B4: 5.27999	Sterimol/L: 23.1206

Surface and Volume Properties
Accessible surface: 702.888	Positive charged surface: 472.918	Negative charged surface: 229.97	Volume: 371
Hydrophobic surface: 567.859	Hydrophilic surface: 135.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.