MMsINC Database Search


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

MMsINC code: MMs03384121

Type: Neutral
Formula: C₁₆H₃₀O₂

SMILES:

OC(=O)C(CCC1CCCCC1)CCCCCC

InChI:

InChI=1/C16H30O2/c1-2-3-4-8-11-15(16(17)18)13-12-14-9-6-5-7-10-14/h14-15H,2-13H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7484 kcal/mol

Physical Properties
Molecular Weight: 254.414 g/mol	logS: -6.07788	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0305101	Sterimol/B1: 2.56965	Sterimol/B2: 3.30036	Sterimol/B3: 4.01182
Sterimol/B4: 5.50494	Sterimol/L: 18.6015

Surface and Volume Properties
Accessible surface: 554.544	Positive charged surface: 443.025	Negative charged surface: 111.519	Volume: 289.375
Hydrophobic surface: 458.164	Hydrophilic surface: 96.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03384122
PUBCHEM-ZINC05782918