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MMsINC code: MMs01076526

Type: Ionized
Formula: C₁₇H₁₃N₂O₇-

SMILES:

O(C)c1ccc(cc1N/C(/O)=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C17H14N2O7/c1-26-15-7-4-11(17(22)23)8-13(15)18-16(21)9-14(20)10-2-5-12(6-3-10)19(24)25/h2-9,18,21H,1H3,(H,22,23)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0609 kcal/mol

Physical Properties
Molecular Weight: 357.298 g/mol	logS: -4.58691	SlogP: 1.6611	Reactive groups: 1

Topological Properties
Globularity: 0.0160539	Sterimol/B1: 2.15213	Sterimol/B2: 2.59147	Sterimol/B3: 2.95411
Sterimol/B4: 8.69244	Sterimol/L: 18.6478

Surface and Volume Properties
Accessible surface: 580.261	Positive charged surface: 293.14	Negative charged surface: 287.121	Volume: 305.875
Hydrophobic surface: 348.416	Hydrophilic surface: 231.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01076517
CHEMSTAR-ZINC00822256