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MMsINC code: MMs03538744

Type: Neutral
Formula: C₁₆H₁₈O₈

SMILES:

O(C(=O)\C=C\c1ccc(O)cc1)C1C(O)CC(O)(CC1O)C(O)=O

InChI:

InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12+,14-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5182 kcal/mol

Physical Properties
Molecular Weight: 338.312 g/mol	logS: -1.85108	SlogP: -0.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0872089	Sterimol/B1: 3.10354	Sterimol/B2: 3.54856	Sterimol/B3: 5.35005
Sterimol/B4: 5.81306	Sterimol/L: 16.3705

Surface and Volume Properties
Accessible surface: 566.473	Positive charged surface: 345.851	Negative charged surface: 220.622	Volume: 295.375
Hydrophobic surface: 286.775	Hydrophilic surface: 279.698

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03538745
PUBCHEM-ZINC06092607