MMsINC Database Search


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

MMsINC code: MMs03399204

Type: Ionized
Formula: C₂₀H₃₁O₅-

SMILES:

O(CCOCCOCC(=O)[O-])c1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C20H32O5/c1-4-5-6-11-20(2,3)17-7-9-18(10-8-17)25-15-14-23-12-13-24-16-19(21)22/h7-10H,4-6,11-16H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0672 kcal/mol

Physical Properties
Molecular Weight: 351.463 g/mol	logS: -6.05729	SlogP: 2.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0450264	Sterimol/B1: 3.04492	Sterimol/B2: 3.61964	Sterimol/B3: 4.47339
Sterimol/B4: 7.66594	Sterimol/L: 22.9091

Surface and Volume Properties
Accessible surface: 723.885	Positive charged surface: 515.381	Negative charged surface: 208.504	Volume: 370.25
Hydrophobic surface: 556.795	Hydrophilic surface: 167.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03399203
PUBCHEM-ZINC05820178