MMsINC Database Search


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

MMsINC code: MMs02312902

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1C(OCCC1C)(C)c1ccc(OC)cc1

InChI:

InChI=1/C13H18O3/c1-10-8-9-15-13(2,16-10)11-4-6-12(14-3)7-5-11/h4-7,10H,8-9H2,1-3H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.183 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.75509	SlogP: 3.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0863899	Sterimol/B1: 2.216	Sterimol/B2: 3.08592	Sterimol/B3: 4.14767
Sterimol/B4: 6.27628	Sterimol/L: 13.9629

Surface and Volume Properties
Accessible surface: 450.574	Positive charged surface: 334.28	Negative charged surface: 116.294	Volume: 227
Hydrophobic surface: 398.4	Hydrophilic surface: 52.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.