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MMsINC code: MMs01795368

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C21H20O5/c1-13-4-3-5-15(10-13)12-25-16-6-7-17-14(2)18(8-9-20(22)23)21(24)26-19(17)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3262 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.16287	SlogP: 4.39772	Reactive groups: 0

Topological Properties
Globularity: 0.0473737	Sterimol/B1: 2.33	Sterimol/B2: 4.16115	Sterimol/B3: 4.54081
Sterimol/B4: 6.05841	Sterimol/L: 20.5171

Surface and Volume Properties
Accessible surface: 620.839	Positive charged surface: 351.129	Negative charged surface: 269.71	Volume: 336.25
Hydrophobic surface: 460.526	Hydrophilic surface: 160.313

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01795369
IBS-ZINC02148113