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MMsINC code: MMs01794264

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O\1c2c(ccc(OCC(=O)C)c2)C(=O)/C/1=C\C=C\c1ccccc1

InChI:

InChI=1/C20H16O4/c1-14(21)13-23-16-10-11-17-19(12-16)24-18(20(17)22)9-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b8-5+,18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2991 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.75685	SlogP: 3.8268	Reactive groups: 1

Topological Properties
Globularity: 0.00284318	Sterimol/B1: 2.37512	Sterimol/B2: 2.37516	Sterimol/B3: 3.3814
Sterimol/B4: 7.17815	Sterimol/L: 20.3346

Surface and Volume Properties
Accessible surface: 604.018	Positive charged surface: 328.775	Negative charged surface: 275.243	Volume: 310.25
Hydrophobic surface: 511.279	Hydrophilic surface: 92.739

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

MMs01794265
IBS-ZINC02138038