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ACROSORGANICS-ZINC00213065

MMsINC code: MMs00006494

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.552 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.0538	SlogP: 1.01927	Reactive groups: 0

Topological Properties
Globularity: 0.0879567	Sterimol/B1: 2.42371	Sterimol/B2: 2.63463	Sterimol/B3: 3.52041
Sterimol/B4: 4.82099	Sterimol/L: 11.3545

Surface and Volume Properties
Accessible surface: 333.93	Positive charged surface: 203.446	Negative charged surface: 130.483	Volume: 141.625
Hydrophobic surface: 186.756	Hydrophilic surface: 147.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00006495
ACROSORGANICS-ZINC00213065