MMsINC Database Search


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

MMsINC code: MMs02355258

Type: Neutral
Formula: C₁₄H₁₄O₇

SMILES:

O1Cc2c(c(OC(=O)C)c(CC(O)=O)c(OC)c2C)C1=O

InChI:

InChI=1/C14H14O7/c1-6-9-5-20-14(18)11(9)13(21-7(2)15)8(4-10(16)17)12(6)19-3/h4-5H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7415 kcal/mol

Physical Properties
Molecular Weight: 294.259 g/mol	logS: -2.48425	SlogP: 1.49279	Reactive groups: 0

Topological Properties
Globularity: 0.110533	Sterimol/B1: 2.85693	Sterimol/B2: 3.79703	Sterimol/B3: 5.30374
Sterimol/B4: 5.52015	Sterimol/L: 11.9272

Surface and Volume Properties
Accessible surface: 477.529	Positive charged surface: 315.056	Negative charged surface: 162.473	Volume: 254.25
Hydrophobic surface: 296.787	Hydrophilic surface: 180.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02355259
NCID-ZINC01732576