MMsINC Database Search


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

MMsINC code: MMs00644857

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O1c2c(C(=CC1=O)CCC)c(OC(=O)C1CCCCC1)cc(c2)C

InChI:

InChI=1/C20H24O4/c1-3-7-15-12-18(21)23-16-10-13(2)11-17(19(15)16)24-20(22)14-8-5-4-6-9-14/h10-12,14H,3-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8165 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -6.80644	SlogP: 4.58322	Reactive groups: 0

Topological Properties
Globularity: 0.125542	Sterimol/B1: 2.33193	Sterimol/B2: 2.51173	Sterimol/B3: 5.27355
Sterimol/B4: 9.14901	Sterimol/L: 14.5868

Surface and Volume Properties
Accessible surface: 571.887	Positive charged surface: 365.907	Negative charged surface: 205.98	Volume: 324.5
Hydrophobic surface: 465.359	Hydrophilic surface: 106.528

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.