MMsINC Database Search


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MMsINC code: MMs01786342

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OCCCCC(CCCC(C)C)C

InChI:

InChI=1/C12H26O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h11-13H,4-10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5274 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.55396	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.0387335	Sterimol/B1: 2.27801	Sterimol/B2: 2.85453	Sterimol/B3: 3.09735
Sterimol/B4: 4.75691	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 477.544	Positive charged surface: 377.271	Negative charged surface: 100.274	Volume: 229.5
Hydrophobic surface: 365.629	Hydrophilic surface: 111.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.