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MMsINC code: MMs00513599

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₇-

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O7/c1-25-13-6-9(16(21)22)11(7-14(13)26-2)18-15(20)8-3-4-10(17)12(5-8)19(23)24/h3-7H,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3229 kcal/mol

Physical Properties
Molecular Weight: 379.732 g/mol	logS: -5.21	SlogP: 1.8812	Reactive groups: 0

Topological Properties
Globularity: 0.0398532	Sterimol/B1: 3.52478	Sterimol/B2: 3.64929	Sterimol/B3: 4.31126
Sterimol/B4: 6.92309	Sterimol/L: 17.5225

Surface and Volume Properties
Accessible surface: 587.968	Positive charged surface: 297.589	Negative charged surface: 290.379	Volume: 310.25
Hydrophobic surface: 392.331	Hydrophilic surface: 195.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00513598
CHEMBLOCK-ZINC01072053