MMsINC Database Search


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MMsINC code: MMs01294488

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1c2c(ccc(OCCC)c2)C(=O)C(c2cc(oc2C)C(OC)=O)=C1C

InChI:

InChI=1/C20H20O6/c1-5-8-24-13-6-7-14-16(9-13)26-12(3)18(19(14)21)15-10-17(20(22)23-4)25-11(15)2/h6-7,9-10H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9504 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -5.59149	SlogP: 4.16972	Reactive groups: 1

Topological Properties
Globularity: 0.0497634	Sterimol/B1: 3.07262	Sterimol/B2: 3.53794	Sterimol/B3: 4.71999
Sterimol/B4: 5.93071	Sterimol/L: 21.7446

Surface and Volume Properties
Accessible surface: 652.117	Positive charged surface: 426.871	Negative charged surface: 225.246	Volume: 335.5
Hydrophobic surface: 533.33	Hydrophilic surface: 118.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.