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MMsINC code: MMs01479217

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H13ClN2O6/c1-24-12-4-2-3-11(8-12)18-15(20)9-25-16(21)10-5-6-13(17)14(7-10)19(22)23/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.812 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -5.33794	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0129349	Sterimol/B1: 2.02559	Sterimol/B2: 3.67643	Sterimol/B3: 4.02168
Sterimol/B4: 4.46792	Sterimol/L: 20.7113

Surface and Volume Properties
Accessible surface: 597.706	Positive charged surface: 308.743	Negative charged surface: 288.962	Volume: 303.875
Hydrophobic surface: 428.479	Hydrophilic surface: 169.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.