MMsINC Database Search


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MMsINC code: MMs03275276

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

O=C1CC(C)(C)C(=C(C)C)C(=C1)C

InChI:

InChI=1/C12H18O/c1-8(2)11-9(3)6-10(13)7-12(11,4)5/h6H,7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.082 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.1813	SlogP: 3.2681	Reactive groups: 1

Topological Properties
Globularity: 0.281927	Sterimol/B1: 3.00889	Sterimol/B2: 3.09232	Sterimol/B3: 4.09695
Sterimol/B4: 6.17874	Sterimol/L: 9.18785

Surface and Volume Properties
Accessible surface: 376.763	Positive charged surface: 237.104	Negative charged surface: 139.659	Volume: 198.75
Hydrophobic surface: 304.414	Hydrophilic surface: 72.349

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.