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MMsINC code: MMs01073864

Type: Neutral
Formula: C₁₃H₈ClNO₅

SMILES:

Clc1cccc([N+](=O)[O-])c1Oc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H8ClNO5/c14-10-2-1-3-11(15(18)19)12(10)20-9-6-4-8(5-7-9)13(16)17/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5201 kcal/mol

Physical Properties
Molecular Weight: 293.662 g/mol	logS: -4.66151	SlogP: 3.7387	Reactive groups: 0

Topological Properties
Globularity: 0.158111	Sterimol/B1: 2.75642	Sterimol/B2: 3.75977	Sterimol/B3: 5.19558
Sterimol/B4: 5.38398	Sterimol/L: 13.4278

Surface and Volume Properties
Accessible surface: 465.57	Positive charged surface: 192.13	Negative charged surface: 273.44	Volume: 236
Hydrophobic surface: 301.526	Hydrophilic surface: 164.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01073865
CHEMSTAR-ZINC00233184