MMsINC Database Search


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MMsINC code: MMs00572900

Type: Ionized
Formula: C₁₇H₁₃N₂O₇-

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H14N2O7/c20-16(21)8-13(10-4-5-14-15(7-10)26-9-25-14)18-17(22)11-2-1-3-12(6-11)19(23)24/h1-7,13H,8-9H2,(H,18,22)(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7912 kcal/mol

Physical Properties
Molecular Weight: 357.298 g/mol	logS: -4.18245	SlogP: 1.0301	Reactive groups: 0

Topological Properties
Globularity: 0.108356	Sterimol/B1: 2.58213	Sterimol/B2: 4.64456	Sterimol/B3: 5.42118
Sterimol/B4: 6.27707	Sterimol/L: 17.0366

Surface and Volume Properties
Accessible surface: 562.199	Positive charged surface: 276.217	Negative charged surface: 285.982	Volume: 298.25
Hydrophobic surface: 320.157	Hydrophilic surface: 242.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00572899
CHEMBLOCK-ZINC04718025