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MMsINC code: MMs03762158

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccccc1CC(C(O)=O)C

InChI:

InChI=1/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9896 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.13749	SlogP: 1.65537	Reactive groups: 0

Topological Properties
Globularity: 0.121074	Sterimol/B1: 2.33806	Sterimol/B2: 2.64405	Sterimol/B3: 3.95646
Sterimol/B4: 5.08857	Sterimol/L: 12.1302

Surface and Volume Properties
Accessible surface: 369.93	Positive charged surface: 227.315	Negative charged surface: 142.615	Volume: 176.125
Hydrophobic surface: 228.686	Hydrophilic surface: 141.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03762159
PUBCHEM-ZINC06487321