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MMsINC code: MMs02258241

Type: Neutral
Formula: C₁₆H₃₀O₂

SMILES:

OC(=O)C(CCC1CCCCC1)CCCCCC

InChI:

InChI=1/C16H30O2/c1-2-3-4-8-11-15(16(17)18)13-12-14-9-6-5-7-10-14/h14-15H,2-13H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6355 kcal/mol

Physical Properties
Molecular Weight: 254.414 g/mol	logS: -6.07788	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0451695	Sterimol/B1: 3.30237	Sterimol/B2: 3.6438	Sterimol/B3: 3.69287
Sterimol/B4: 4.39149	Sterimol/L: 18.7271

Surface and Volume Properties
Accessible surface: 555.104	Positive charged surface: 444.25	Negative charged surface: 110.853	Volume: 287.625
Hydrophobic surface: 459.919	Hydrophilic surface: 95.185

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02258242
NCID-ZINC01606230