MMsINC Database Search


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MMsINC code: MMs02880187

Type: Neutral
Formula: C₁₄H₃₀O

SMILES:

OCC(CCCCC(CCCC)CC)C

InChI:

InChI=1/C14H30O/c1-4-6-10-14(5-2)11-8-7-9-13(3)12-15/h13-15H,4-12H2,1-3H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1525 kcal/mol

Physical Properties
Molecular Weight: 214.393 g/mol	logS: -5.27095	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0428926	Sterimol/B1: 2.43085	Sterimol/B2: 2.56623	Sterimol/B3: 3.37036
Sterimol/B4: 7.99355	Sterimol/L: 16.3151

Surface and Volume Properties
Accessible surface: 529.921	Positive charged surface: 420.481	Negative charged surface: 109.441	Volume: 264.5
Hydrophobic surface: 413.547	Hydrophilic surface: 116.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.