MMsINC Database Search


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MMsINC code: MMs02862559

Type: Neutral
Formula: C₈H₁₈O

SMILES:

OCCCCCC(C)C

InChI:

InChI=1/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.6332 kcal/mol

Physical Properties
Molecular Weight: 130.231 g/mol	logS: -2.49308	SlogP: 2.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0642918	Sterimol/B1: 2.45528	Sterimol/B2: 2.891	Sterimol/B3: 2.91353
Sterimol/B4: 4.39027	Sterimol/L: 13.1506

Surface and Volume Properties
Accessible surface: 369.59	Positive charged surface: 296.655	Negative charged surface: 72.9349	Volume: 160.875
Hydrophobic surface: 275.77	Hydrophilic surface: 93.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.