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MMsINC code: MMs00525042

Type: Ionized
Formula: C₁₆H₁₁N₂O₇-

SMILES:

O(C(=O)c1c(cccc1[N+](=O)[O-])C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H12N2O7/c1-9(19)17-10-5-7-11(8-6-10)25-16(22)14-12(15(20)21)3-2-4-13(14)18(23)24/h2-8H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7638 kcal/mol

Physical Properties
Molecular Weight: 343.271 g/mol	logS: -4.72847	SlogP: 1.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0203139	Sterimol/B1: 3.02826	Sterimol/B2: 3.24644	Sterimol/B3: 4.84435
Sterimol/B4: 5.41919	Sterimol/L: 17.596

Surface and Volume Properties
Accessible surface: 543.688	Positive charged surface: 236.408	Negative charged surface: 307.281	Volume: 290.875
Hydrophobic surface: 325.826	Hydrophilic surface: 217.862

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

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Parent related molecule:

MMs00525041
CHEMBLOCK-ZINC01435564