MMsINC Database Search


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MMsINC code: MMs01837743

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6409 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.37983	SlogP: 4.09602	Reactive groups: 1

Topological Properties
Globularity: 0.0566271	Sterimol/B1: 2.2055	Sterimol/B2: 2.77103	Sterimol/B3: 4.58592
Sterimol/B4: 6.79636	Sterimol/L: 20.3564

Surface and Volume Properties
Accessible surface: 623.307	Positive charged surface: 399.039	Negative charged surface: 224.269	Volume: 338.5
Hydrophobic surface: 537.752	Hydrophilic surface: 85.555

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.