MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02996560

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(CCC=C(C)C)c1ccccc1

InChI:

InChI=1/C12H16O/c1-11(2)7-6-10-13-12-8-4-3-5-9-12/h3-5,7-9H,6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1371 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.78766	SlogP: 3.4217	Reactive groups: 0

Topological Properties
Globularity: 0.043913	Sterimol/B1: 2.23193	Sterimol/B2: 2.6104	Sterimol/B3: 4.00158
Sterimol/B4: 5.16469	Sterimol/L: 14.1598

Surface and Volume Properties
Accessible surface: 432.6	Positive charged surface: 274.976	Negative charged surface: 157.623	Volume: 201.25
Hydrophobic surface: 413.135	Hydrophilic surface: 19.465

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.