MMsINC Database Search


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MMsINC code: MMs02456357

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)c1ccccc1)C\C=C/COC(=O)CCc1ccccc1

InChI:

InChI=1/C20H20O4/c21-19(14-13-17-9-3-1-4-10-17)23-15-7-8-16-24-20(22)18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9788 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.39189	SlogP: 3.57557	Reactive groups: 1

Topological Properties
Globularity: 0.0227736	Sterimol/B1: 3.11703	Sterimol/B2: 3.76652	Sterimol/B3: 3.77571
Sterimol/B4: 5.09816	Sterimol/L: 22.4753

Surface and Volume Properties
Accessible surface: 643.601	Positive charged surface: 376.528	Negative charged surface: 267.073	Volume: 326.375
Hydrophobic surface: 529.368	Hydrophilic surface: 114.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.