MMsINC Database Search


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

MMsINC code: MMs02856262

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1C(OCC1CO)(C)c1ccc(OC)cc1

InChI:

InChI=1/C12H16O4/c1-12(15-8-11(7-13)16-12)9-3-5-10(14-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3721 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.02357	SlogP: 1.5871	Reactive groups: 0

Topological Properties
Globularity: 0.120138	Sterimol/B1: 2.33333	Sterimol/B2: 2.44153	Sterimol/B3: 5.2065
Sterimol/B4: 6.21168	Sterimol/L: 13.5054

Surface and Volume Properties
Accessible surface: 449.571	Positive charged surface: 337.289	Negative charged surface: 112.282	Volume: 219.375
Hydrophobic surface: 357.327	Hydrophilic surface: 92.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.