MMsINC Database Search


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MMsINC code: MMs02369494

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OCC(CCC(CO)C)C

InChI:

InChI=1/C8H18O2/c1-7(5-9)3-4-8(2)6-10/h7-10H,3-6H2,1-2H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8364 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.39608	SlogP: 1.0234	Reactive groups: 0

Topological Properties
Globularity: 0.12856	Sterimol/B1: 2.16488	Sterimol/B2: 2.32633	Sterimol/B3: 3.80476
Sterimol/B4: 4.38973	Sterimol/L: 12.7954

Surface and Volume Properties
Accessible surface: 371.597	Positive charged surface: 296.652	Negative charged surface: 74.9448	Volume: 167.375
Hydrophobic surface: 235.764	Hydrophilic surface: 135.833

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.