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MMsINC code: MMs00807358

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2)c(OCCOC)cc1

InChI:

InChI=1/C16H15ClN2O5/c1-23-7-8-24-15-6-5-12(17)10-14(15)18-16(20)11-3-2-4-13(9-11)19(21)22/h2-6,9-10H,7-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.509 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -5.07241	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0372235	Sterimol/B1: 1.969	Sterimol/B2: 2.39591	Sterimol/B3: 3.94351
Sterimol/B4: 11.622	Sterimol/L: 15.4921

Surface and Volume Properties
Accessible surface: 594.835	Positive charged surface: 315.879	Negative charged surface: 278.956	Volume: 301.25
Hydrophobic surface: 469.759	Hydrophilic surface: 125.076

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.