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ASINEX-ZINC00327584

MMsINC code: MMs00119185

Type: Ionized
Formula: C₆H₅O₄-

SMILES:

o1c(ccc1CO)C(=O)[O-]

InChI:

InChI=1/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.269 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.102 g/mol	logS: -1.29024	SlogP: -0.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0205159	Sterimol/B1: 2.37798	Sterimol/B2: 2.37844	Sterimol/B3: 2.38558
Sterimol/B4: 5.11128	Sterimol/L: 10.8142

Surface and Volume Properties
Accessible surface: 307.323	Positive charged surface: 148.334	Negative charged surface: 158.989	Volume: 118.375
Hydrophobic surface: 139.152	Hydrophilic surface: 168.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00119184
ASINEX-ZINC00327584