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MMsINC code: MMs03232833

Type: Neutral
Formula: C₁₃H₂₆O

SMILES:

O(C(C(C)C)C1CCCCC1)C(C)C

InChI:

InChI=1/C13H26O/c1-10(2)13(14-11(3)4)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7531 kcal/mol

Physical Properties
Molecular Weight: 198.35 g/mol	logS: -3.29272	SlogP: 4.0163	Reactive groups: 0

Topological Properties
Globularity: 0.195297	Sterimol/B1: 2.83929	Sterimol/B2: 3.59718	Sterimol/B3: 3.99025
Sterimol/B4: 7.11741	Sterimol/L: 11.1385

Surface and Volume Properties
Accessible surface: 433.523	Positive charged surface: 326.34	Negative charged surface: 107.183	Volume: 236.375
Hydrophobic surface: 356.585	Hydrophilic surface: 76.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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.