MMsINC Database Search


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MMsINC code: MMs03379879

Type: Neutral
Formula: C₁₆H₂₆O

SMILES:

O=C(\C=C\C1C(CCC=C1C)(C)C)CC(C)C

InChI:

InChI=1/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7377 kcal/mol

Physical Properties
Molecular Weight: 234.383 g/mol	logS: -4.97852	SlogP: 4.5403	Reactive groups: 1

Topological Properties
Globularity: 0.0857006	Sterimol/B1: 2.25226	Sterimol/B2: 3.17938	Sterimol/B3: 3.59901
Sterimol/B4: 7.36035	Sterimol/L: 15.2061

Surface and Volume Properties
Accessible surface: 507.343	Positive charged surface: 361.148	Negative charged surface: 146.194	Volume: 270.875
Hydrophobic surface: 400.603	Hydrophilic surface: 106.74

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.