MMsINC Database Search


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

MMsINC code: MMs00449311

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C)c1ccccc1C(O)CCC

InChI:

InChI=1/C11H16O2/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h4-5,7-8,10,12H,3,6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3474 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.25048	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0996899	Sterimol/B1: 2.15276	Sterimol/B2: 4.19268	Sterimol/B3: 4.6375
Sterimol/B4: 5.1596	Sterimol/L: 12.1858

Surface and Volume Properties
Accessible surface: 406.819	Positive charged surface: 291.454	Negative charged surface: 115.364	Volume: 194.875
Hydrophobic surface: 347.542	Hydrophilic surface: 59.277

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.