MMsINC Database Search


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MMsINC code: MMs00058574

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(C(CCCC)CO)C

InChI:

InChI=1/C8H18O2/c1-3-4-5-8(6-9)7(2)10/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1655 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -1.46187	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.121369	Sterimol/B1: 3.00469	Sterimol/B2: 3.35951	Sterimol/B3: 3.75106
Sterimol/B4: 4.85568	Sterimol/L: 11.1725

Surface and Volume Properties
Accessible surface: 375.728	Positive charged surface: 294.024	Negative charged surface: 81.7035	Volume: 167.625
Hydrophobic surface: 243.501	Hydrophilic surface: 132.227

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.