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MMsINC code: MMs02404557

Type: Ionized
Formula: C₁₂H₆O₄-2

SMILES:

O=C([O-])c1c2c(cc(cc2)C(=O)[O-])ccc1

InChI:

InChI=1/C12H8O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7713 kcal/mol

Physical Properties
Molecular Weight: 214.176 g/mol	logS: -3.72246	SlogP: -0.4332	Reactive groups: 0

Topological Properties
Globularity: 0.00360042	Sterimol/B1: 2.26577	Sterimol/B2: 2.33711	Sterimol/B3: 2.57031
Sterimol/B4: 6.58419	Sterimol/L: 12.1158

Surface and Volume Properties
Accessible surface: 376.962	Positive charged surface: 137.178	Negative charged surface: 230.053	Volume: 187.875
Hydrophobic surface: 206.38	Hydrophilic surface: 170.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02404556
NCID-ZINC04776027