MMsINC Database Search


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MMsINC code: MMs02352128

Type: Neutral
Formula: C₁₃H₁₄O₈

SMILES:

Oc1c(C(OC)=O)c(cc(O)c1C(OC)=O)CC(OC)=O

InChI:

InChI=1/C13H14O8/c1-19-8(15)5-6-4-7(14)10(13(18)21-3)11(16)9(6)12(17)20-2/h4,14,16H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.867 kcal/mol

Physical Properties
Molecular Weight: 298.247 g/mol	logS: -1.86764	SlogP: 0.38647	Reactive groups: 1

Topological Properties
Globularity: 0.0734919	Sterimol/B1: 2.46309	Sterimol/B2: 3.01468	Sterimol/B3: 4.44357
Sterimol/B4: 6.97159	Sterimol/L: 15.4571

Surface and Volume Properties
Accessible surface: 518.114	Positive charged surface: 383.008	Negative charged surface: 135.106	Volume: 255
Hydrophobic surface: 341.265	Hydrophilic surface: 176.849

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

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Ions/Tautomers related molecules: no related molecules available.