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MMsINC code: MMs03926946

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12+,13-,14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.869 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -2.87357	SlogP: 0.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0904611	Sterimol/B1: 3.11932	Sterimol/B2: 3.58347	Sterimol/B3: 4.06453
Sterimol/B4: 5.54299	Sterimol/L: 14.044

Surface and Volume Properties
Accessible surface: 528.486	Positive charged surface: 307.936	Negative charged surface: 209.479	Volume: 278.25
Hydrophobic surface: 323.792	Hydrophilic surface: 204.694

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03926947
SIAL-ZINC05260582