MMsINC Database Search


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MMsINC code: MMs00123589

Type: Ionized
Formula: C₁₂H₇O₅-

SMILES:

o1c(ccc1C=O)-c1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C12H8O5/c13-6-8-2-4-11(17-8)7-1-3-9(12(15)16)10(14)5-7/h1-6,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2184 kcal/mol

Physical Properties
Molecular Weight: 231.183 g/mol	logS: -3.40564	SlogP: 0.8282	Reactive groups: 1

Topological Properties
Globularity: 6.46758e-08	Sterimol/B1: 2.09728	Sterimol/B2: 2.09839	Sterimol/B3: 2.60062
Sterimol/B4: 5.84782	Sterimol/L: 13.8788

Surface and Volume Properties
Accessible surface: 408.284	Positive charged surface: 195.565	Negative charged surface: 212.719	Volume: 196.875
Hydrophobic surface: 222.49	Hydrophilic surface: 185.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00123588
ASINEX-ZINC00356341