MMsINC Database Search


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MMsINC code: MMs02886782

Type: Neutral
Formula: C₁₂H₆O₄

SMILES:

OC1=CC(=O)c2c1cc1c(c2)C(O)=CC1=O

InChI:

InChI=1/C12H6O4/c13-9-3-11(15)7-2-8-6(1-5(7)9)10(14)4-12(8)16/h1-4,13,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7168 kcal/mol

Physical Properties
Molecular Weight: 214.176 g/mol	logS: -2.5993	SlogP: 1.877	Reactive groups: 1

Topological Properties
Globularity: 1.38883e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 3.21875
Sterimol/B4: 5.94937	Sterimol/L: 11.8334

Surface and Volume Properties
Accessible surface: 380.31	Positive charged surface: 198.692	Negative charged surface: 181.619	Volume: 181.875
Hydrophobic surface: 188.305	Hydrophilic surface: 192.005

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