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MMsINC code: MMs00787231

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C16H14N2O5/c19-15(12-6-8-13(9-7-12)18(22)23)17-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0716 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.14645	SlogP: 2.02047	Reactive groups: 0

Topological Properties
Globularity: 0.118953	Sterimol/B1: 2.51134	Sterimol/B2: 3.32175	Sterimol/B3: 3.91526
Sterimol/B4: 9.23629	Sterimol/L: 14.4006

Surface and Volume Properties
Accessible surface: 534.972	Positive charged surface: 247.421	Negative charged surface: 287.551	Volume: 281.875
Hydrophobic surface: 337.743	Hydrophilic surface: 197.229

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

MMs00787232
CHEMBRIDGE-ZINC04803435