MMsINC Database Search


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

MMsINC code: MMs02860456

Type: Neutral
Formula: C₁₃H₂₀O₃

SMILES:

O(C)c1cc(OC)ccc1C(O)(C(C)C)C

InChI:

InChI=1/C13H20O3/c1-9(2)13(3,14)11-7-6-10(15-4)8-12(11)16-5/h6-9,14H,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5879 kcal/mol

Physical Properties
Molecular Weight: 224.3 g/mol	logS: -2.31462	SlogP: 2.8788	Reactive groups: 0

Topological Properties
Globularity: 0.164681	Sterimol/B1: 2.37542	Sterimol/B2: 2.80927	Sterimol/B3: 5.9859
Sterimol/B4: 6.53186	Sterimol/L: 13.2063

Surface and Volume Properties
Accessible surface: 447.28	Positive charged surface: 334.438	Negative charged surface: 112.842	Volume: 233.25
Hydrophobic surface: 357.644	Hydrophilic surface: 89.636

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