MMsINC Database Search


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MMsINC code: MMs00007732

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(C(CC)CO)CCC

InChI:

InChI=1/C8H18O2/c1-3-5-8(10)7(4-2)6-9/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)=24.8183 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -1.14842	SlogP: 1.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0904124	Sterimol/B1: 2.62216	Sterimol/B2: 3.15887	Sterimol/B3: 3.79099
Sterimol/B4: 4.22748	Sterimol/L: 12.1646

Surface and Volume Properties
Accessible surface: 370.642	Positive charged surface: 288.001	Negative charged surface: 82.6408	Volume: 166.125
Hydrophobic surface: 248.598	Hydrophilic surface: 122.044

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.