MMsINC Database Search


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MMsINC code: MMs00020174

Type: Ionized
Formula: C₁₆H₁₀O₄-2

SMILES:

O=C([O-])c1ccc(cc1)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/p-2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.712 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.71876	SlogP: 0.584	Reactive groups: 0

Topological Properties
Globularity: 0.00480245	Sterimol/B1: 2.31523	Sterimol/B2: 2.47782	Sterimol/B3: 2.48202
Sterimol/B4: 5.18483	Sterimol/L: 17.3911

Surface and Volume Properties
Accessible surface: 497.379	Positive charged surface: 207.603	Negative charged surface: 289.776	Volume: 249.375
Hydrophobic surface: 318.204	Hydrophilic surface: 179.175

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:

MMs00020173
ALFAAESAR-ZINC00156520