MMsINC Database Search


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MMsINC code: MMs01879079

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(cc(OC(=O)C(C)C)cc2)C(C)=C(c2cc(OC)ccc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.381 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.73671	SlogP: 4.1149	Reactive groups: 0

Topological Properties
Globularity: 0.133829	Sterimol/B1: 3.0085	Sterimol/B2: 3.59011	Sterimol/B3: 5.77252
Sterimol/B4: 6.59414	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 660.542	Positive charged surface: 447.007	Negative charged surface: 213.535	Volume: 363.125
Hydrophobic surface: 527.742	Hydrophilic surface: 132.8

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.