MMsINC Database Search


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MMsINC code: MMs01974106

Type: Ionized
Formula: C₁₆H₉O₄-

SMILES:

O1c2c(cccc2)C(=O)C=C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H10O4/c17-13-9-15(20-14-8-4-3-7-12(13)14)10-5-1-2-6-11(10)16(18)19/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3639 kcal/mol

Physical Properties
Molecular Weight: 265.244 g/mol	logS: -4.77834	SlogP: 1.6663	Reactive groups: 1

Topological Properties
Globularity: 0.107039	Sterimol/B1: 3.08933	Sterimol/B2: 4.40192	Sterimol/B3: 4.44006
Sterimol/B4: 4.75202	Sterimol/L: 14.2303

Surface and Volume Properties
Accessible surface: 459.842	Positive charged surface: 217.034	Negative charged surface: 242.808	Volume: 239.625
Hydrophobic surface: 346.069	Hydrophilic surface: 113.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01974105
IFLAB-ZINC00115160