MMsINC Database Search


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

MMsINC code: MMs00712473

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)CC(OC)=O

InChI:

InChI=1/C12H14O5/c1-15-8-4-5-9(11(6-8)16-2)10(13)7-12(14)17-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4628 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.08064	SlogP: 1.4496	Reactive groups: 1

Topological Properties
Globularity: 0.0165172	Sterimol/B1: 1.98051	Sterimol/B2: 2.37564	Sterimol/B3: 2.37651
Sterimol/B4: 7.94382	Sterimol/L: 15.4621

Surface and Volume Properties
Accessible surface: 466.443	Positive charged surface: 366.265	Negative charged surface: 100.178	Volume: 223.25
Hydrophobic surface: 383.678	Hydrophilic surface: 82.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.