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PUBCHEM-ZINC06095280

MMsINC code: MMs03541340

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

OCc1ccccc1CC(O)=O

InChI:

InChI=1/C9H10O3/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1361 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.18677	SlogP: 1.07237	Reactive groups: 0

Topological Properties
Globularity: 0.126813	Sterimol/B1: 2.4538	Sterimol/B2: 2.90774	Sterimol/B3: 3.26416
Sterimol/B4: 6.91914	Sterimol/L: 10.6529

Surface and Volume Properties
Accessible surface: 354.188	Positive charged surface: 218.817	Negative charged surface: 135.371	Volume: 158.875
Hydrophobic surface: 211.002	Hydrophilic surface: 143.186

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

MMs03541341
PUBCHEM-ZINC06095280