MMsINC Database Search


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

MMsINC code: MMs02164068

Type: Neutral
Formula: C₁₈H₃₀O₅

SMILES:

O=C1C(CCCCCCCCCC1CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.525 kcal/mol

Physical Properties
Molecular Weight: 326.433 g/mol	logS: -3.75283	SlogP: 4.042	Reactive groups: 0

Topological Properties
Globularity: 0.123472	Sterimol/B1: 2.56184	Sterimol/B2: 2.99278	Sterimol/B3: 4.03515
Sterimol/B4: 10.6316	Sterimol/L: 13.5858

Surface and Volume Properties
Accessible surface: 571.773	Positive charged surface: 382.17	Negative charged surface: 189.604	Volume: 329.625
Hydrophobic surface: 350.119	Hydrophilic surface: 221.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02164069
MAYBRIDGE-ZINC04300818