MMsINC Database Search


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MMsINC code: MMs00081412

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2c(ccc(OCC(OC)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C13H12O5/c1-8-5-12(14)18-11-6-9(3-4-10(8)11)17-7-13(15)16-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6346 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.55995	SlogP: 1.5607	Reactive groups: 1

Topological Properties
Globularity: 0.010185	Sterimol/B1: 2.00018	Sterimol/B2: 2.37749	Sterimol/B3: 2.37937
Sterimol/B4: 6.46291	Sterimol/L: 15.7749

Surface and Volume Properties
Accessible surface: 469.335	Positive charged surface: 290.408	Negative charged surface: 178.927	Volume: 223.5
Hydrophobic surface: 345.415	Hydrophilic surface: 123.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.