MMsINC Database Search


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MMsINC code: MMs02333772

Type: Ionized
Formula: C₁₀H₆NO₇-

SMILES:

O1c2c(cccc2[N+](=O)[O-])C(O)C(C(=O)[O-])C1=O

InChI:

InChI=1/C10H7NO7/c12-7-4-2-1-3-5(11(16)17)8(4)18-10(15)6(7)9(13)14/h1-3,6-7,12H,(H,13,14)/p-1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1887 kcal/mol

Physical Properties
Molecular Weight: 252.158 g/mol	logS: -2.86564	SlogP: -0.9912	Reactive groups: 0

Topological Properties
Globularity: 0.14839	Sterimol/B1: 2.54255	Sterimol/B2: 3.40042	Sterimol/B3: 3.64203
Sterimol/B4: 6.31594	Sterimol/L: 10.163

Surface and Volume Properties
Accessible surface: 392.347	Positive charged surface: 145.58	Negative charged surface: 246.767	Volume: 189.25
Hydrophobic surface: 152.702	Hydrophilic surface: 239.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02333771
NCID-ZINC01705137