MMsINC Database Search


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MMsINC code: MMs03366144

Type: Neutral
Formula: C₁₆H₁₆O₈

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)c1c(C(O)C(O)C(O)(C1)C)c2O

InChI:

InChI=1/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.139 kcal/mol

Physical Properties
Molecular Weight: 336.296 g/mol	logS: -1.88889	SlogP: -0.19603	Reactive groups: 1

Topological Properties
Globularity: 0.0691418	Sterimol/B1: 1.969	Sterimol/B2: 3.83858	Sterimol/B3: 5.19614
Sterimol/B4: 5.35127	Sterimol/L: 15.1499

Surface and Volume Properties
Accessible surface: 503.52	Positive charged surface: 355.167	Negative charged surface: 148.354	Volume: 279.375
Hydrophobic surface: 229.999	Hydrophilic surface: 273.521

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.