MMsINC Database Search


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MMsINC code: MMs02327759

Type: Neutral
Formula: C₁₄H₃₀O₂

SMILES:

OC(C(CCCCC)CO)CCCCCC

InChI:

InChI=1/C14H30O2/c1-3-5-7-9-11-14(16)13(12-15)10-8-6-4-2/h13-16H,3-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0944 kcal/mol

Physical Properties
Molecular Weight: 230.392 g/mol	logS: -4.23974	SlogP: 3.5065	Reactive groups: 0

Topological Properties
Globularity: 0.0405016	Sterimol/B1: 3.0683	Sterimol/B2: 3.30544	Sterimol/B3: 3.75619
Sterimol/B4: 7.27532	Sterimol/L: 17.5957

Surface and Volume Properties
Accessible surface: 551.188	Positive charged surface: 440.647	Negative charged surface: 110.542	Volume: 272.5
Hydrophobic surface: 424.683	Hydrophilic surface: 126.505

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.