MMsINC Database Search


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MMsINC code: MMs03399438

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OCC(CCCCCC)CCO

InChI:

InChI=1/C10H22O2/c1-2-3-4-5-6-10(9-12)7-8-11/h10-12H,2-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0823 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.36687	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0500901	Sterimol/B1: 2.6305	Sterimol/B2: 3.15742	Sterimol/B3: 3.87545
Sterimol/B4: 5.29273	Sterimol/L: 13.8464

Surface and Volume Properties
Accessible surface: 448.202	Positive charged surface: 365.471	Negative charged surface: 82.7316	Volume: 201.5
Hydrophobic surface: 321.681	Hydrophilic surface: 126.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.