MMsINC Database Search


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MMsINC code: MMs02218644

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1cc(O)c(O)cc1C(=O)C

InChI:

InChI=1/C8H8O4/c1-4(9)5-2-7(11)8(12)3-6(5)10/h2-3,10-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6384 kcal/mol

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.6113	SlogP: 1.006	Reactive groups: 0

Topological Properties
Globularity: 0.029362	Sterimol/B1: 2.29285	Sterimol/B2: 2.44406	Sterimol/B3: 3.29646
Sterimol/B4: 5.23619	Sterimol/L: 10.7494

Surface and Volume Properties
Accessible surface: 341.647	Positive charged surface: 207.262	Negative charged surface: 134.385	Volume: 148.25
Hydrophobic surface: 167.056	Hydrophilic surface: 174.591

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: no related molecules available.