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ACROSORGANICS-ZINC04262604

MMsINC code: MMs00017695

Type: Tautomer
Formula: C₈H₈O₃

SMILES:

o1cccc1C(=O)CC(=O)C

InChI:

InChI=1/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8238 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.66199	SlogP: 1.4414	Reactive groups: 1

Topological Properties
Globularity: 0.0206422	Sterimol/B1: 2.37531	Sterimol/B2: 2.51268	Sterimol/B3: 3.25902
Sterimol/B4: 3.91238	Sterimol/L: 12.09

Surface and Volume Properties
Accessible surface: 340.363	Positive charged surface: 183.984	Negative charged surface: 156.379	Volume: 144.125
Hydrophobic surface: 267.228	Hydrophilic surface: 73.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00017694
ACROSORGANICS-ZINC04262604