MMsINC Database Search


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MMsINC code: MMs00607526

Type: Neutral
Formula: C₁₅H₉FO₅

SMILES:

Fc1ccc(OC2=COc3c(ccc(O)c3O)C2=O)cc1

InChI:

InChI=1/C15H9FO5/c16-8-1-3-9(4-2-8)21-12-7-20-15-10(13(12)18)5-6-11(17)14(15)19/h1-7,17,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0866 kcal/mol

Physical Properties
Molecular Weight: 288.23 g/mol	logS: -3.87161	SlogP: 2.7324	Reactive groups: 1

Topological Properties
Globularity: 0.0571253	Sterimol/B1: 2.38876	Sterimol/B2: 4.41085	Sterimol/B3: 4.57934
Sterimol/B4: 4.59838	Sterimol/L: 14.9781

Surface and Volume Properties
Accessible surface: 479.267	Positive charged surface: 249.066	Negative charged surface: 230.2	Volume: 237.5
Hydrophobic surface: 343.366	Hydrophilic surface: 135.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.