MMsINC Database Search


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MMsINC code: MMs02991278

Type: Neutral
Formula: C₂₀H₁₂O₆

SMILES:

OC(=O)c1c2c(cccc2C(O)=O)c(cc1)C(=O)C(=O)c1ccccc1

InChI:

InChI=1/C20H12O6/c21-17(11-5-2-1-3-6-11)18(22)13-9-10-15(20(25)26)16-12(13)7-4-8-14(16)19(23)24/h1-10H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.87 kcal/mol

Physical Properties
Molecular Weight: 348.31 g/mol	logS: -5.60572	SlogP: 3.3018	Reactive groups: 1

Topological Properties
Globularity: 0.0834478	Sterimol/B1: 2.7073	Sterimol/B2: 4.53484	Sterimol/B3: 5.49235
Sterimol/B4: 5.66557	Sterimol/L: 16.1642

Surface and Volume Properties
Accessible surface: 542.203	Positive charged surface: 261.083	Negative charged surface: 271.775	Volume: 302.375
Hydrophobic surface: 346.642	Hydrophilic surface: 195.561

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

MMs02991279
PUBCHEM-ZINC03082374