MMsINC Database Search


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

MMsINC code: MMs03374179

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(C)C)c1cc(OC)c(OC)cc1C=C

InChI:

InChI=1/C13H18O3/c1-6-10-7-12(14-4)13(15-5)8-11(10)16-9(2)3/h6-9H,1H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3603 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.97368	SlogP: 3.134	Reactive groups: 0

Topological Properties
Globularity: 0.0639054	Sterimol/B1: 2.16859	Sterimol/B2: 4.38042	Sterimol/B3: 5.92594
Sterimol/B4: 6.17469	Sterimol/L: 13.0549

Surface and Volume Properties
Accessible surface: 466.416	Positive charged surface: 342.305	Negative charged surface: 124.11	Volume: 234.375
Hydrophobic surface: 371.554	Hydrophilic surface: 94.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.