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MMsINC code: MMs02322382

Type: Ionized
Formula: C₁₆H₁₂O₄-2

SMILES:

O=C([O-])c1cc(ccc1-c1ccc(cc1C(=O)[O-])C)C

InChI:

InChI=1/C16H14O4/c1-9-3-5-11(13(7-9)15(17)18)12-6-4-10(2)8-14(12)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.984 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -5.2188	SlogP: 0.69744	Reactive groups: 0

Topological Properties
Globularity: 0.0888181	Sterimol/B1: 2.72282	Sterimol/B2: 4.48007	Sterimol/B3: 4.78826
Sterimol/B4: 5.08077	Sterimol/L: 14.1102

Surface and Volume Properties
Accessible surface: 483.38	Positive charged surface: 224.832	Negative charged surface: 257.708	Volume: 251.375
Hydrophobic surface: 336.599	Hydrophilic surface: 146.781

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:

MMs02322381
NCID-ZINC01689984