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MMsINC code: MMs00767935

Type: Tautomer
Formula: C₁₆H₁₆N₂O₇

SMILES:

O=C1/C(=C(/O)\C)/C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O7/c1-9(19)13-14(10-4-6-11(7-5-10)18(24)25)17(16(23)15(13)22)8-2-3-12(20)21/h4-7,14,19H,2-3,8H2,1H3,(H,20,21)/b13-9-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0772 kcal/mol

Physical Properties
Molecular Weight: 348.311 g/mol	logS: -2.97182	SlogP: 1.8395	Reactive groups: 1

Topological Properties
Globularity: 0.192504	Sterimol/B1: 2.29565	Sterimol/B2: 3.62082	Sterimol/B3: 6.0552
Sterimol/B4: 8.01839	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 556.122	Positive charged surface: 273.675	Negative charged surface: 282.446	Volume: 297.875
Hydrophobic surface: 261.847	Hydrophilic surface: 294.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00767933
CHEMBRIDGE-ZINC04311864