MMsINC Database Search


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MMsINC code: MMs03372878

Type: Neutral
Formula: C₁₉H₃₈O₂

SMILES:

O(C(=O)CC(CC(C)(C)C)C)CCCCCCCC(C)C

InChI:

InChI=1/C19H38O2/c1-16(2)12-10-8-7-9-11-13-21-18(20)14-17(3)15-19(4,5)6/h16-17H,7-15H2,1-6H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3709 kcal/mol

Physical Properties
Molecular Weight: 298.511 g/mol	logS: -7.43468	SlogP: 5.9886	Reactive groups: 1

Topological Properties
Globularity: 0.0206554	Sterimol/B1: 2.72103	Sterimol/B2: 3.40877	Sterimol/B3: 3.50513
Sterimol/B4: 4.4005	Sterimol/L: 23.2746

Surface and Volume Properties
Accessible surface: 669.837	Positive charged surface: 513.09	Negative charged surface: 156.747	Volume: 350.75
Hydrophobic surface: 534.594	Hydrophilic surface: 135.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.