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ACROSORGANICS-ZINC01529359

MMsINC code: MMs00008844

Type: Ionized
Formula: C₈H₅O₃-

SMILES:

O=C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0261 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.125 g/mol	logS: -1.94608	SlogP: -0.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0211059	Sterimol/B1: 2.51286	Sterimol/B2: 2.80628	Sterimol/B3: 3.53372
Sterimol/B4: 4.1961	Sterimol/L: 10.6118

Surface and Volume Properties
Accessible surface: 314.989	Positive charged surface: 129.709	Negative charged surface: 185.28	Volume: 134.25
Hydrophobic surface: 188.757	Hydrophilic surface: 126.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00008843
ACROSORGANICS-ZINC01529359