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PUBCHEM-ZINC01529704

MMsINC code: MMs02813004

Type: Ionized
Formula: C₈H₅O₄-

SMILES:

Oc1ccc(cc1)C(=O)C(=O)[O-]

InChI:

InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1933 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.124 g/mol	logS: -1.58413	SlogP: -0.6752	Reactive groups: 0

Topological Properties
Globularity: 0.017098	Sterimol/B1: 2.49548	Sterimol/B2: 2.57764	Sterimol/B3: 2.72575
Sterimol/B4: 5.07888	Sterimol/L: 11.1968

Surface and Volume Properties
Accessible surface: 323.532	Positive charged surface: 140.459	Negative charged surface: 183.073	Volume: 141.25
Hydrophobic surface: 149.573	Hydrophilic surface: 173.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02813003
PUBCHEM-ZINC01529704