MMsINC Database Search


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

MMsINC code: MMs02387507

Type: Neutral
Formula: C₂₀H₃₆O₄

SMILES:

O(C(=O)CCCCCC1CCCC=C1)CCOCCOCCCC

InChI:

InChI=1/C20H36O4/c1-2-3-14-22-15-16-23-17-18-24-20(21)13-9-5-8-12-19-10-6-4-7-11-19/h6,10,19H,2-5,7-9,11-18H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9838 kcal/mol

Physical Properties
Molecular Weight: 340.504 g/mol	logS: -4.90794	SlogP: 4.6697	Reactive groups: 1

Topological Properties
Globularity: 0.0288162	Sterimol/B1: 2.41904	Sterimol/B2: 2.43836	Sterimol/B3: 4.66799
Sterimol/B4: 9.39447	Sterimol/L: 22.526

Surface and Volume Properties
Accessible surface: 757.193	Positive charged surface: 620.491	Negative charged surface: 136.702	Volume: 377.875
Hydrophobic surface: 661.13	Hydrophilic surface: 96.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.