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MMsINC code: MMs02970506

Type: Ionized
Formula: C₁₅H₁₅N₂O₆-

SMILES:

O1CCN(CC1)c1ccc(NC(=O)\C=C\C(=O)[O-])cc1C(O)=O

InChI:

InChI=1/C15H16N2O6/c18-13(3-4-14(19)20)16-10-1-2-12(11(9-10)15(21)22)17-5-7-23-8-6-17/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H,21,22)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6592 kcal/mol

Physical Properties
Molecular Weight: 319.293 g/mol	logS: -2.53737	SlogP: -0.534	Reactive groups: 0

Topological Properties
Globularity: 0.0454492	Sterimol/B1: 2.45439	Sterimol/B2: 3.32045	Sterimol/B3: 3.6196
Sterimol/B4: 6.55498	Sterimol/L: 17.7372

Surface and Volume Properties
Accessible surface: 540.797	Positive charged surface: 323.398	Negative charged surface: 217.399	Volume: 280.625
Hydrophobic surface: 282.064	Hydrophilic surface: 258.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02970505
PUBCHEM-ZINC02973313