MMsINC Database Search


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MMsINC code: MMs01783600

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C21H20O5/c1-13-6-4-5-7-15(13)12-25-16-8-9-17-14(2)18(11-20(22)24-3)21(23)26-19(17)10-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.061 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.69328	SlogP: 4.09602	Reactive groups: 1

Topological Properties
Globularity: 0.0325156	Sterimol/B1: 2.00487	Sterimol/B2: 3.52432	Sterimol/B3: 3.55481
Sterimol/B4: 6.76502	Sterimol/L: 20.2662

Surface and Volume Properties
Accessible surface: 618.82	Positive charged surface: 381.094	Negative charged surface: 237.726	Volume: 336.875
Hydrophobic surface: 529.387	Hydrophilic surface: 89.433

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.