MMsINC Database Search


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MMsINC code: MMs02327622

Type: Neutral
Formula: C₁₆H₃₀O₂

SMILES:

O(C(=O)CCCCCC1CCCCC1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8325 kcal/mol

Physical Properties
Molecular Weight: 254.414 g/mol	logS: -5.47353	SlogP: 4.7164	Reactive groups: 1

Topological Properties
Globularity: 0.0219643	Sterimol/B1: 2.43267	Sterimol/B2: 2.74224	Sterimol/B3: 3.28904
Sterimol/B4: 5.37852	Sterimol/L: 19.7562

Surface and Volume Properties
Accessible surface: 582.909	Positive charged surface: 462.936	Negative charged surface: 119.973	Volume: 292.5
Hydrophobic surface: 503.33	Hydrophilic surface: 79.579

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.