MMsINC Database Search


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MMsINC code: MMs02236263

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

O1C(=CC(=O)C=C1C(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3577 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -3.31828	SlogP: 1.5953	Reactive groups: 1

Topological Properties
Globularity: 2.14595e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09957	Sterimol/B3: 3.85417
Sterimol/B4: 5.79281	Sterimol/L: 12.7964

Surface and Volume Properties
Accessible surface: 406.517	Positive charged surface: 197.08	Negative charged surface: 209.437	Volume: 194.625
Hydrophobic surface: 261.194	Hydrophilic surface: 145.323

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

MMs02236264
NCID-ZINC01578124