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PUBCHEM-ZINC01845974

MMsINC code: MMs02823955

Type: Neutral
Formula: C₈H₈O₄

SMILES:

Oc1cc(O)ccc1CC(O)=O

InChI:

InChI=1/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -0.69185	SlogP: 0.72487	Reactive groups: 0

Topological Properties
Globularity: 0.120485	Sterimol/B1: 2.43667	Sterimol/B2: 2.59346	Sterimol/B3: 3.60461
Sterimol/B4: 5.28699	Sterimol/L: 11.1919

Surface and Volume Properties
Accessible surface: 342.903	Positive charged surface: 210.298	Negative charged surface: 132.605	Volume: 148.875
Hydrophobic surface: 157.184	Hydrophilic surface: 185.719

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02823956
PUBCHEM-ZINC01845974