MMsINC Database Search


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MMsINC code: MMs01324212

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)C(C)(C)C

InChI:

InChI=1/C20H20O4/c1-20(2,3)17(21)13-24-19(23)16-12-8-7-11-15(16)18(22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4087 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.78344	SlogP: 3.6896	Reactive groups: 1

Topological Properties
Globularity: 0.100971	Sterimol/B1: 3.51793	Sterimol/B2: 4.8787	Sterimol/B3: 5.58408
Sterimol/B4: 6.67213	Sterimol/L: 14.4251

Surface and Volume Properties
Accessible surface: 593.151	Positive charged surface: 340.643	Negative charged surface: 252.508	Volume: 322.625
Hydrophobic surface: 468.002	Hydrophilic surface: 125.149

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.