MMsINC Database Search


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MMsINC code: MMs00123588

Type: Neutral
Formula: C₁₂H₈O₅

SMILES:

o1c(ccc1C=O)-c1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C12H8O5/c13-6-8-2-4-11(17-8)7-1-3-9(12(15)16)10(14)5-7/h1-6,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1002 kcal/mol

Physical Properties
Molecular Weight: 232.191 g/mol	logS: -3.14519	SlogP: 2.1629	Reactive groups: 1

Topological Properties
Globularity: 0.00223904	Sterimol/B1: 2.12837	Sterimol/B2: 2.21633	Sterimol/B3: 2.60518
Sterimol/B4: 5.5025	Sterimol/L: 14.4779

Surface and Volume Properties
Accessible surface: 425.45	Positive charged surface: 239.615	Negative charged surface: 185.835	Volume: 201.125
Hydrophobic surface: 217.45	Hydrophilic surface: 208

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

MMs00123589
ASINEX-ZINC00356341