MMsINC Database Search


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MMsINC code: MMs01743883

Type: Neutral
Formula: C₁₂H₆O₄

SMILES:

O1c2c(C=CC1=O)cc1C=CC(Oc1c2)=O

InChI:

InChI=1/C12H6O4/c13-11-3-1-7-5-8-2-4-12(14)16-10(8)6-9(7)15-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6304 kcal/mol

Physical Properties
Molecular Weight: 214.176 g/mol	logS: -4.15712	SlogP: 1.551	Reactive groups: 0

Topological Properties
Globularity: 1.09494e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 2.56425
Sterimol/B4: 5.37615	Sterimol/L: 12.6551

Surface and Volume Properties
Accessible surface: 378.557	Positive charged surface: 180.9	Negative charged surface: 197.657	Volume: 182.125
Hydrophobic surface: 247.474	Hydrophilic surface: 131.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.