MMsINC Database Search


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MMsINC code: MMs03672278

Type: Neutral
Formula: C₉H₆O₆

SMILES:

OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4713 kcal/mol

Physical Properties
Molecular Weight: 210.141 g/mol	logS: -1.29308	SlogP: 0.7812	Reactive groups: 0

Topological Properties
Globularity: 2.05528e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09937	Sterimol/B3: 3.58915
Sterimol/B4: 6.74032	Sterimol/L: 11.2557

Surface and Volume Properties
Accessible surface: 374.683	Positive charged surface: 193.375	Negative charged surface: 181.309	Volume: 168.375
Hydrophobic surface: 87.4879	Hydrophilic surface: 287.1951

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03672279
PUBCHEM-ZINC06320783