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MMsINC code: MMs03775021

Type: Neutral
Formula: C₁₆H₁₆O₇

SMILES:

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

InChI:

InChI=1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(20)23-15-12(18)7-10(16(21)22)8-13(15)19/h1-7,12-13,15,17-19H,8H2,(H,21,22)/b6-3+/t12-,13+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9121 kcal/mol

Physical Properties
Molecular Weight: 320.297 g/mol	logS: -2.04741	SlogP: 0.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0374562	Sterimol/B1: 2.15863	Sterimol/B2: 3.13844	Sterimol/B3: 4.40142
Sterimol/B4: 5.58125	Sterimol/L: 19.0919

Surface and Volume Properties
Accessible surface: 562.686	Positive charged surface: 333.598	Negative charged surface: 229.088	Volume: 283.25
Hydrophobic surface: 290.1	Hydrophilic surface: 272.586

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03775022
PUBCHEM-ZINC06505915