MMsINC Database Search


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MMsINC code: MMs01878099

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)=115.633 kcal/mol

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

Topological Properties
Globularity: 0.0388127	Sterimol/B1: 2.55426	Sterimol/B2: 2.87698	Sterimol/B3: 3.72292
Sterimol/B4: 5.87043	Sterimol/L: 18.0707

Surface and Volume Properties
Accessible surface: 535.245	Positive charged surface: 351.346	Negative charged surface: 183.899	Volume: 267.625
Hydrophobic surface: 280.544	Hydrophilic surface: 254.701

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.