MMsINC Database Search


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MMsINC code: MMs01976339

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O(CC(O)=O)c1ccccc1-c1ccccc1OCC(O)=O

InChI:

InChI=1/C16H14O6/c17-15(18)9-21-13-7-3-1-5-11(13)12-6-2-4-8-14(12)22-10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2982 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -3.9037	SlogP: 2.2804	Reactive groups: 0

Topological Properties
Globularity: 0.491436	Sterimol/B1: 2.28972	Sterimol/B2: 2.83568	Sterimol/B3: 6.11143
Sterimol/B4: 8.02582	Sterimol/L: 11.5098

Surface and Volume Properties
Accessible surface: 518.493	Positive charged surface: 303.522	Negative charged surface: 213.586	Volume: 270.875
Hydrophobic surface: 332.112	Hydrophilic surface: 186.381

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01976340
IFLAB-ZINC00151236