MMsINC Database Search


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MMsINC code: MMs03399158

Type: Neutral
Formula: C₁₆H₃₀O₂

SMILES:

O(C(=O)CCCCC)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C16H30O2/c1-5-6-7-8-16(17)18-15-11-13(4)9-10-14(15)12(2)3/h12-15H,5-11H2,1-4H3/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.699 kcal/mol

Physical Properties
Molecular Weight: 254.414 g/mol	logS: -4.97207	SlogP: 4.5707	Reactive groups: 1

Topological Properties
Globularity: 0.0824076	Sterimol/B1: 2.79374	Sterimol/B2: 3.89921	Sterimol/B3: 5.32944
Sterimol/B4: 5.68387	Sterimol/L: 15.2762

Surface and Volume Properties
Accessible surface: 551.547	Positive charged surface: 419.247	Negative charged surface: 132.3	Volume: 290.25
Hydrophobic surface: 448.98	Hydrophilic surface: 102.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.