MMsINC Database Search


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

MMsINC code: MMs00013254

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)CCCO

InChI:

InChI=1/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8391 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.5199	SlogP: 1.62867	Reactive groups: 0

Topological Properties
Globularity: 0.0596987	Sterimol/B1: 2.36188	Sterimol/B2: 2.73529	Sterimol/B3: 3.35455
Sterimol/B4: 7.1834	Sterimol/L: 14.015

Surface and Volume Properties
Accessible surface: 437.093	Positive charged surface: 351.453	Negative charged surface: 85.64	Volume: 203.75
Hydrophobic surface: 364.962	Hydrophilic surface: 72.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.