MMsINC Database Search


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MMsINC code: MMs01810078

Type: Neutral
Formula: C₁₃H₂₈O₂

SMILES:

OC(CCCCCCCC(O)CC)CC

InChI:

InChI=1/C13H28O2/c1-3-12(14)10-8-6-5-7-9-11-13(15)4-2/h12-15H,3-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3047 kcal/mol

Physical Properties
Molecular Weight: 216.365 g/mol	logS: -2.59616	SlogP: 3.2589	Reactive groups: 0

Topological Properties
Globularity: 0.027669	Sterimol/B1: 2.56659	Sterimol/B2: 3.15206	Sterimol/B3: 3.17941
Sterimol/B4: 3.23796	Sterimol/L: 19.7109

Surface and Volume Properties
Accessible surface: 529.141	Positive charged surface: 421.43	Negative charged surface: 107.711	Volume: 254.75
Hydrophobic surface: 409.186	Hydrophilic surface: 119.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.