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PUBCHEM-ZINC06575933

MMsINC code: MMs03805374

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

o1c(nc(\C=N\C(Cc2ccc(O)cc2)C(=O)[O-])c1O)-c1ccccc1

InChI:

InChI=1/C19H16N2O5/c22-14-8-6-12(7-9-14)10-15(18(23)24)20-11-16-19(25)26-17(21-16)13-4-2-1-3-5-13/h1-9,11,15,22,25H,10H2,(H,23,24)/p-1/b20-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.81189	SlogP: 1.53287	Reactive groups: 0

Topological Properties
Globularity: 0.082954	Sterimol/B1: 3.55692	Sterimol/B2: 3.86382	Sterimol/B3: 4.41254
Sterimol/B4: 7.78115	Sterimol/L: 16.3983

Surface and Volume Properties
Accessible surface: 614.193	Positive charged surface: 336.503	Negative charged surface: 277.69	Volume: 321.375
Hydrophobic surface: 386.017	Hydrophilic surface: 228.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03805373
PUBCHEM-ZINC06575933