MMsINC Database Search


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MMsINC code: MMs01878101

Type: Neutral
Formula: C₁₃H₁₈O₈

SMILES:

Oc1ccccc1C(OCC(O)C(O)C(O)C(O)CO)=O

InChI:

InChI=1/C13H18O8/c14-5-9(16)11(18)12(19)10(17)6-21-13(20)7-3-1-2-4-8(7)15/h1-4,9-12,14-19H,5-6H2/t9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.794 kcal/mol

Physical Properties
Molecular Weight: 302.279 g/mol	logS: -0.39196	SlogP: -2.0151	Reactive groups: 0

Topological Properties
Globularity: 0.0371765	Sterimol/B1: 2.56358	Sterimol/B2: 3.20733	Sterimol/B3: 3.50859
Sterimol/B4: 5.90861	Sterimol/L: 18.0431

Surface and Volume Properties
Accessible surface: 536.952	Positive charged surface: 347.093	Negative charged surface: 189.859	Volume: 265.375
Hydrophobic surface: 271.614	Hydrophilic surface: 265.338

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.