MMsINC Database Search


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

MMsINC code: MMs02335296

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCC(CC)CC)=O)CC(CC)CC

InChI:

InChI=1/C20H30O4/c1-5-15(6-2)13-23-19(21)17-11-9-10-12-18(17)20(22)24-14-16(7-3)8-4/h9-12,15-16H,5-8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3679 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -5.67072	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0584843	Sterimol/B1: 3.29906	Sterimol/B2: 3.54279	Sterimol/B3: 4.65745
Sterimol/B4: 8.65812	Sterimol/L: 17.6222

Surface and Volume Properties
Accessible surface: 644.994	Positive charged surface: 450.377	Negative charged surface: 194.617	Volume: 354.75
Hydrophobic surface: 522.011	Hydrophilic surface: 122.983

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.