MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00587259

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(=O)C1CCCCC1)c2C

InChI:

InChI=1/C20H22O4/c1-12-17(23-19(21)13-6-3-2-4-7-13)11-10-15-14-8-5-9-16(14)20(22)24-18(12)15/h10-11,13H,2-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8925 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.89268	SlogP: 4.33722	Reactive groups: 0

Topological Properties
Globularity: 0.0441179	Sterimol/B1: 2.18876	Sterimol/B2: 2.47783	Sterimol/B3: 4.28502
Sterimol/B4: 6.41199	Sterimol/L: 17.5175

Surface and Volume Properties
Accessible surface: 571.975	Positive charged surface: 396.904	Negative charged surface: 175.071	Volume: 316.25
Hydrophobic surface: 495.614	Hydrophilic surface: 76.361

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.