MMsINC Database Search


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

MMsINC code: MMs03464725

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC1C2C(=C(C)C3(CC3)C1=C)C(=O)C(C2)(C)C

InChI:

InChI=1/C15H20O2/c1-8-11-10(7-14(3,4)13(11)17)12(16)9(2)15(8)5-6-15/h10,12,16H,2,5-7H2,1,3-4H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1994 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -2.42269	SlogP: 2.629	Reactive groups: 1

Topological Properties
Globularity: 0.141372	Sterimol/B1: 1.969	Sterimol/B2: 3.16722	Sterimol/B3: 3.56222
Sterimol/B4: 7.58666	Sterimol/L: 11.6871

Surface and Volume Properties
Accessible surface: 435.996	Positive charged surface: 266.138	Negative charged surface: 169.858	Volume: 243
Hydrophobic surface: 270.621	Hydrophilic surface: 165.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.