MMsINC Database Search


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MMsINC code: MMs02410663

Type: Neutral
Formula: C₈H₆O₆

SMILES:

Oc1ccc(O)c(C(O)=O)c1C(O)=O

InChI:

InChI=1/C8H6O6/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2,9-10H,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1353 kcal/mol

Physical Properties
Molecular Weight: 198.13 g/mol	logS: -0.59978	SlogP: 0.4942	Reactive groups: 0

Topological Properties
Globularity: 0.100273	Sterimol/B1: 2.70035	Sterimol/B2: 3.32434	Sterimol/B3: 3.56423
Sterimol/B4: 5.3782	Sterimol/L: 9.47119

Surface and Volume Properties
Accessible surface: 356.8	Positive charged surface: 190.523	Negative charged surface: 166.277	Volume: 155
Hydrophobic surface: 99.5512	Hydrophilic surface: 257.2488

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02410664
NCID-ZINC04829199