MMsINC Database Search


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

MMsINC code: MMs03337005

Type: Neutral
Formula: C₁₄H₁₄O₈

SMILES:

O(C(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(OCC)=O)CC

InChI:

InChI=1/C14H14O8/c1-3-21-13(19)9-5-8(12(17)18)10(14(20)22-4-2)6-7(9)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9663 kcal/mol

Physical Properties
Molecular Weight: 310.258 g/mol	logS: -2.74156	SlogP: 1.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0318498	Sterimol/B1: 2.72016	Sterimol/B2: 3.88075	Sterimol/B3: 5.20219
Sterimol/B4: 6.59609	Sterimol/L: 17.1408

Surface and Volume Properties
Accessible surface: 548.226	Positive charged surface: 359.432	Negative charged surface: 188.794	Volume: 266.25
Hydrophobic surface: 278.087	Hydrophilic surface: 270.139

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03337006
PUBCHEM-ZINC05650688