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MMsINC code: MMs00602991

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4805 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.56326	SlogP: 3.0651	Reactive groups: 0

Topological Properties
Globularity: 0.0095184	Sterimol/B1: 2.34793	Sterimol/B2: 3.28642	Sterimol/B3: 3.32549
Sterimol/B4: 5.09113	Sterimol/L: 20.0512

Surface and Volume Properties
Accessible surface: 557.284	Positive charged surface: 266.174	Negative charged surface: 280.73	Volume: 277.75
Hydrophobic surface: 331.37	Hydrophilic surface: 225.914

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00602992
CHEMBRIDGE-ZINC00295993