MMsINC Database Search


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

MMsINC code: MMs02862271

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1C(OCC1CO)(C)c1ccccc1

InChI:

InChI=1/C11H14O3/c1-11(9-5-3-2-4-6-9)13-8-10(7-12)14-11/h2-6,10,12H,7-8H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2637 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.97319	SlogP: 1.5785	Reactive groups: 0

Topological Properties
Globularity: 0.187811	Sterimol/B1: 2.28587	Sterimol/B2: 2.33033	Sterimol/B3: 5.21881
Sterimol/B4: 5.67219	Sterimol/L: 11.8485

Surface and Volume Properties
Accessible surface: 410.783	Positive charged surface: 277.915	Negative charged surface: 132.867	Volume: 193.25
Hydrophobic surface: 328.33	Hydrophilic surface: 82.453

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