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PUBCHEM-ZINC01846606

MMsINC code: MMs02824224

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1ccc(cc1C)C(O)=O

InChI:

InChI=1/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3864 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.1528	SlogP: 1.39882	Reactive groups: 0

Topological Properties
Globularity: 0.021865	Sterimol/B1: 2.15831	Sterimol/B2: 2.43236	Sterimol/B3: 2.5115
Sterimol/B4: 5.67803	Sterimol/L: 10.4935

Surface and Volume Properties
Accessible surface: 330.129	Positive charged surface: 194.338	Negative charged surface: 135.79	Volume: 141.625
Hydrophobic surface: 189.853	Hydrophilic surface: 140.276

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

MMs02824225
PUBCHEM-ZINC01846606