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MMsINC code: MMs03091202

Type: Neutral
Formula: C₁₆H₁₈O₈

SMILES:

O(C(=O)\C=C\c1cc(O)c(O)cc1)C1(CC(O)CC(O)C1)C(O)=O

InChI:

InChI=1/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4244 kcal/mol

Physical Properties
Molecular Weight: 338.312 g/mol	logS: -1.89344	SlogP: 0.3833	Reactive groups: 0

Topological Properties
Globularity: 0.0932615	Sterimol/B1: 3.25362	Sterimol/B2: 3.31026	Sterimol/B3: 5.23468
Sterimol/B4: 6.10874	Sterimol/L: 15.5107

Surface and Volume Properties
Accessible surface: 557.589	Positive charged surface: 353.121	Negative charged surface: 204.467	Volume: 290.875
Hydrophobic surface: 284.846	Hydrophilic surface: 272.743

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

MMs03091203
PUBCHEM-ZINC04098723