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MMsINC code: MMs02359219

Type: Ionized
Formula: C₁₄H₁₂N₂O₇-2

SMILES:

O=C([O-])C(NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H14N2O7/c17-12(15-11(14(20)21)6-8-13(18)19)7-3-9-1-4-10(5-2-9)16(22)23/h1-5,7,11H,6,8H2,(H,15,17)(H,18,19)(H,20,21)/p-2/b7-3+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3507 kcal/mol

Physical Properties
Molecular Weight: 320.257 g/mol	logS: -3.42333	SlogP: -1.6272	Reactive groups: 0

Topological Properties
Globularity: 0.0788941	Sterimol/B1: 2.5429	Sterimol/B2: 4.96766	Sterimol/B3: 5.17779
Sterimol/B4: 5.26109	Sterimol/L: 16.81

Surface and Volume Properties
Accessible surface: 547.473	Positive charged surface: 226.029	Negative charged surface: 321.444	Volume: 270.875
Hydrophobic surface: 248.229	Hydrophilic surface: 299.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs02359218
NCID-ZINC01740263