MMsINC Database Search


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MMsINC code: MMs00002684

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O(C(=O)c1ccccc1OC(=O)C)c1ccccc1C(O)=O

InChI:

InChI=1/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2277 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.82186	SlogP: 2.5293	Reactive groups: 0

Topological Properties
Globularity: 0.175709	Sterimol/B1: 2.23064	Sterimol/B2: 3.92405	Sterimol/B3: 4.81415
Sterimol/B4: 8.55381	Sterimol/L: 13.7212

Surface and Volume Properties
Accessible surface: 523.683	Positive charged surface: 291.104	Negative charged surface: 232.579	Volume: 267.75
Hydrophobic surface: 396.322	Hydrophilic surface: 127.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00002685
ACROSORGANICS-ZINC00002063