MMsINC Database Search


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MMsINC code: MMs03276919

Type: Neutral
Formula: C₁₆H₃₀O

SMILES:

OC(C(CCCCCC)C=C)C1CCCCC1

InChI:

InChI=1/C16H30O/c1-3-5-6-8-11-14(4-2)16(17)15-12-9-7-10-13-15/h4,14-17H,2-3,5-13H2,1H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1226 kcal/mol

Physical Properties
Molecular Weight: 238.415 g/mol	logS: -5.03184	SlogP: 4.7002	Reactive groups: 0

Topological Properties
Globularity: 0.0714226	Sterimol/B1: 3.08622	Sterimol/B2: 3.32571	Sterimol/B3: 4.57252
Sterimol/B4: 4.80961	Sterimol/L: 17.318

Surface and Volume Properties
Accessible surface: 529.432	Positive charged surface: 415.69	Negative charged surface: 113.742	Volume: 283.75
Hydrophobic surface: 451.357	Hydrophilic surface: 78.075

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.