MMsINC Database Search


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MMsINC code: MMs03236286

Type: Neutral
Formula: C₁₆H₃₀O

SMILES:

O=C(CCCCC)C=C(CCCC)CCCC

InChI:

InChI=1/C16H30O/c1-4-7-10-13-16(17)14-15(11-8-5-2)12-9-6-3/h14H,4-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4451 kcal/mol

Physical Properties
Molecular Weight: 238.415 g/mol	logS: -5.92503	SlogP: 5.4426	Reactive groups: 1

Topological Properties
Globularity: 0.0459117	Sterimol/B1: 2.94529	Sterimol/B2: 3.37165	Sterimol/B3: 3.99511
Sterimol/B4: 8.37927	Sterimol/L: 17.4997

Surface and Volume Properties
Accessible surface: 577.811	Positive charged surface: 451.663	Negative charged surface: 126.148	Volume: 289.125
Hydrophobic surface: 496.217	Hydrophilic surface: 81.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.