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AURORAFEINCHEMIE-ZINC06732109

MMsINC code: MMs00480120

Type: Ionized
Formula: C₈H₅O₅-

SMILES:

o1cccc1C(=O)CC(=O)C(=O)[O-]

InChI:

InChI=1/C8H6O5/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0288 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.123 g/mol	logS: -1.91092	SlogP: -0.8286	Reactive groups: 0

Topological Properties
Globularity: 0.0920981	Sterimol/B1: 3.01041	Sterimol/B2: 3.36123	Sterimol/B3: 3.42622
Sterimol/B4: 4.85083	Sterimol/L: 11.1482

Surface and Volume Properties
Accessible surface: 350.213	Positive charged surface: 137.999	Negative charged surface: 212.215	Volume: 150
Hydrophobic surface: 179.849	Hydrophilic surface: 170.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00480115
AURORAFEINCHEMIE-ZINC06732109