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MMsINC code: MMs03541933

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3948 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -3.7845	SlogP: 1.72607	Reactive groups: 0

Topological Properties
Globularity: 0.148546	Sterimol/B1: 3.41774	Sterimol/B2: 3.48865	Sterimol/B3: 3.96596
Sterimol/B4: 8.46601	Sterimol/L: 14.1308

Surface and Volume Properties
Accessible surface: 547.814	Positive charged surface: 265.501	Negative charged surface: 282.313	Volume: 288.125
Hydrophobic surface: 313.015	Hydrophilic surface: 234.799

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

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Ions/Tautomers related molecules

MMs03541934
PUBCHEM-ZINC06095862