MMsINC Database Search


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MMsINC code: MMs02486343

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

Oc1c2c(ccc1C(=O)C(O)=O)cccc2

InChI:

InChI=1/C12H8O4/c13-10-8-4-2-1-3-7(8)5-6-9(10)11(14)12(15)16/h1-6,13H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1917 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -3.20156	SlogP: 1.8127	Reactive groups: 0

Topological Properties
Globularity: 0.00360952	Sterimol/B1: 2.10399	Sterimol/B2: 2.23293	Sterimol/B3: 3.72893
Sterimol/B4: 4.73019	Sterimol/L: 13.2445

Surface and Volume Properties
Accessible surface: 395.439	Positive charged surface: 201.814	Negative charged surface: 182.553	Volume: 189.5
Hydrophobic surface: 229.789	Hydrophilic surface: 165.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02486344
NCID-ZINC05699693