MMsINC Database Search


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MMsINC code: MMs02249276

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

O(C(C)(C)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C18H30O2/c1-16(2,3)13-10-12(20-18(7,8)9)11-14(15(13)19)17(4,5)6/h10-11,19H,1-9H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.306 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -5.4672	SlogP: 5.1645	Reactive groups: 0

Topological Properties
Globularity: 0.154189	Sterimol/B1: 1.969	Sterimol/B2: 3.57904	Sterimol/B3: 3.68368
Sterimol/B4: 8.62373	Sterimol/L: 12.9294

Surface and Volume Properties
Accessible surface: 522.987	Positive charged surface: 356.598	Negative charged surface: 166.389	Volume: 308.625
Hydrophobic surface: 360.744	Hydrophilic surface: 162.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.