MMsINC Database Search


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

MMsINC code: MMs02248495

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O(C)c1c(O)c(C(=O)C)c(OC)cc1OC

InChI:

InChI=1/C11H14O5/c1-6(12)9-7(14-2)5-8(15-3)11(16-4)10(9)13/h5,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2859 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.48634	SlogP: 1.6206	Reactive groups: 0

Topological Properties
Globularity: 0.108033	Sterimol/B1: 2.32772	Sterimol/B2: 4.06474	Sterimol/B3: 4.49766
Sterimol/B4: 6.36421	Sterimol/L: 11.8947

Surface and Volume Properties
Accessible surface: 440.94	Positive charged surface: 349.923	Negative charged surface: 91.0168	Volume: 212.125
Hydrophobic surface: 350.506	Hydrophilic surface: 90.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.