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AURORAFEINCHEMIE-ZINC06732109

MMsINC code: MMs00480116

Type: Tautomer
Formula: C₈H₆O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.256 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.131 g/mol	logS: -1.65047	SlogP: 0.5061	Reactive groups: 0

Topological Properties
Globularity: 0.00913572	Sterimol/B1: 2.37392	Sterimol/B2: 2.37618	Sterimol/B3: 3.50626
Sterimol/B4: 3.64949	Sterimol/L: 13.1142

Surface and Volume Properties
Accessible surface: 356.12	Positive charged surface: 174.86	Negative charged surface: 181.261	Volume: 152.875
Hydrophobic surface: 181.041	Hydrophilic surface: 175.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00480115
AURORAFEINCHEMIE-ZINC06732109