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ACROSORGANICS-ZINC00080893

MMsINC code: MMs00003819

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CC(O)=O)c1ccccc1C

InChI:

InChI=1/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.59157	SlogP: 1.45842	Reactive groups: 0

Topological Properties
Globularity: 0.0221866	Sterimol/B1: 1.97152	Sterimol/B2: 2.37892	Sterimol/B3: 2.51215
Sterimol/B4: 6.7846	Sterimol/L: 11.9887

Surface and Volume Properties
Accessible surface: 364.963	Positive charged surface: 216.544	Negative charged surface: 148.419	Volume: 160.5
Hydrophobic surface: 260.114	Hydrophilic surface: 104.849

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00003820
ACROSORGANICS-ZINC00080893