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MMsINC code: MMs02267851

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1cc(C(O)=O)c(OCC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H13ClN2O6/c17-11-3-6-14(13(7-11)16(21)22)25-9-15(20)18-8-10-1-4-12(5-2-10)19(23)24/h1-7H,8-9H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9749 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -4.86965	SlogP: 2.908	Reactive groups: 0

Topological Properties
Globularity: 0.035148	Sterimol/B1: 2.42073	Sterimol/B2: 4.16105	Sterimol/B3: 4.81778
Sterimol/B4: 5.45549	Sterimol/L: 18.9996

Surface and Volume Properties
Accessible surface: 597.58	Positive charged surface: 284.208	Negative charged surface: 313.372	Volume: 303.375
Hydrophobic surface: 372.841	Hydrophilic surface: 224.739

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

MMs02267852
NCID-ZINC01619276