MMsINC Database Search


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MMsINC code: MMs02322066

Type: Ionized
Formula: C₁₁H₆NO₅-

SMILES:

Oc1cc(N2C(=O)C=CC2=O)ccc1C(=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-8-5-6(1-2-7(8)11(16)17)12-9(14)3-4-10(12)15/h1-5,13H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.7088 kcal/mol

Physical Properties
Molecular Weight: 232.171 g/mol	logS: -2.39085	SlogP: -0.8149	Reactive groups: 1

Topological Properties
Globularity: 1.13387e-08	Sterimol/B1: 2.09733	Sterimol/B2: 2.09783	Sterimol/B3: 2.68727
Sterimol/B4: 5.40618	Sterimol/L: 12.7874

Surface and Volume Properties
Accessible surface: 386.878	Positive charged surface: 156.451	Negative charged surface: 230.428	Volume: 188.875
Hydrophobic surface: 193.224	Hydrophilic surface: 193.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02322065
NCID-ZINC01689596