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ACROSORGANICS-ZINC00396107

MMsINC code: MMs00007504

Type: Neutral
Formula: C₈H₈O₄

SMILES:

O(CC(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8196 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.148 g/mol	logS: -1.06915	SlogP: 0.8556	Reactive groups: 0

Topological Properties
Globularity: 0.0136117	Sterimol/B1: 2.30637	Sterimol/B2: 2.44175	Sterimol/B3: 2.85679
Sterimol/B4: 4.85347	Sterimol/L: 12.6774

Surface and Volume Properties
Accessible surface: 355.518	Positive charged surface: 206.857	Negative charged surface: 148.661	Volume: 148.125
Hydrophobic surface: 192.359	Hydrophilic surface: 163.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00007505
ACROSORGANICS-ZINC00396107