MMsINC Database Search


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MMsINC code: MMs00677658

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2C)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H22O6/c1-5-26-22(24)14(3)27-19-11-10-17-18(12-20(23)28-21(17)13(19)2)15-6-8-16(25-4)9-7-15/h6-12,14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.239 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.87231	SlogP: 3.50201	Reactive groups: 0

Topological Properties
Globularity: 0.0498628	Sterimol/B1: 2.66237	Sterimol/B2: 3.39796	Sterimol/B3: 4.5195
Sterimol/B4: 9.53632	Sterimol/L: 18.1171

Surface and Volume Properties
Accessible surface: 670.164	Positive charged surface: 444.789	Negative charged surface: 225.375	Volume: 364.125
Hydrophobic surface: 522.907	Hydrophilic surface: 147.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.