MMsINC Database Search


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MMsINC code: MMs00958456

Type: Neutral
Formula: C₁₅H₈O₅

SMILES:

O1c2c(-c3oc4cc(O)c(O)cc4c3C1=O)cccc2

InChI:

InChI=1/C15H8O5/c16-9-5-8-12(6-10(9)17)19-14-7-3-1-2-4-11(7)20-15(18)13(8)14/h1-6,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3081 kcal/mol

Physical Properties
Molecular Weight: 268.224 g/mol	logS: -5.38179	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.00573613	Sterimol/B1: 2.097	Sterimol/B2: 2.50922	Sterimol/B3: 2.78857
Sterimol/B4: 6.23038	Sterimol/L: 14.2723

Surface and Volume Properties
Accessible surface: 451.154	Positive charged surface: 240.744	Negative charged surface: 204.87	Volume: 225.375
Hydrophobic surface: 288.848	Hydrophilic surface: 162.306

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.