MMsINC Database Search


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MMsINC code: MMs02369495

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8288 kcal/mol

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

Topological Properties
Globularity: 0.128565	Sterimol/B1: 2.1643	Sterimol/B2: 2.32641	Sterimol/B3: 3.80471
Sterimol/B4: 4.3892	Sterimol/L: 12.7965

Surface and Volume Properties
Accessible surface: 371.919	Positive charged surface: 296.795	Negative charged surface: 75.1247	Volume: 167.375
Hydrophobic surface: 234.782	Hydrophilic surface: 137.137

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.