MMsINC Database Search


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MMsINC code: MMs02510578

Type: Neutral
Formula: C₁₃H₁₆O₈

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1O)C

InChI:

InChI=1/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9+,10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.941 kcal/mol

Physical Properties
Molecular Weight: 300.263 g/mol	logS: -1.10766	SlogP: -1.02838	Reactive groups: 0

Topological Properties
Globularity: 0.120678	Sterimol/B1: 2.54627	Sterimol/B2: 3.02904	Sterimol/B3: 4.72164
Sterimol/B4: 7.17888	Sterimol/L: 12.642

Surface and Volume Properties
Accessible surface: 501.805	Positive charged surface: 325.207	Negative charged surface: 176.597	Volume: 252
Hydrophobic surface: 248.684	Hydrophilic surface: 253.121

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02510579
NCID-ZINC05890527