MMsINC Database Search


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

MMsINC code: MMs02260092

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1C(CC(OC)=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H14O4/c1-15-10-5-3-9(4-6-10)12-7-11(16-2)8-13(14)17-12/h3-6,8,12H,7H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8801 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.43998	SlogP: 2.309	Reactive groups: 0

Topological Properties
Globularity: 0.0660033	Sterimol/B1: 2.47002	Sterimol/B2: 3.75458	Sterimol/B3: 4.31467
Sterimol/B4: 4.41283	Sterimol/L: 15.428

Surface and Volume Properties
Accessible surface: 460.305	Positive charged surface: 309.876	Negative charged surface: 150.43	Volume: 222.625
Hydrophobic surface: 379.134	Hydrophilic surface: 81.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.