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MMsINC code: MMs03541934

Type: Ionized
Formula: C₁₆H₁₃N₂O₆-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H14N2O6/c19-14-7-6-10(9-13(14)18(23)24)8-12(16(21)22)17-15(20)11-4-2-1-3-5-11/h1-7,9,12,19H,8H2,(H,17,20)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7132 kcal/mol

Physical Properties
Molecular Weight: 329.288 g/mol	logS: -4.04495	SlogP: 0.39137	Reactive groups: 0

Topological Properties
Globularity: 0.179898	Sterimol/B1: 3.60534	Sterimol/B2: 3.89987	Sterimol/B3: 3.9092
Sterimol/B4: 7.98065	Sterimol/L: 13.6915

Surface and Volume Properties
Accessible surface: 529.88	Positive charged surface: 238.55	Negative charged surface: 291.329	Volume: 285.25
Hydrophobic surface: 312.137	Hydrophilic surface: 217.743

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

search links for this molecule:

Parent related molecule:

MMs03541933
PUBCHEM-ZINC06095862