MMsINC Database Search


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MMsINC code: MMs00528647

Type: Ionized
Formula: C₈H₅ClNO₄-

SMILES:

Clc1cccc([N+](=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C8H6ClNO4/c9-6-2-1-3-7(10(13)14)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6098 kcal/mol

Physical Properties
Molecular Weight: 214.584 g/mol	logS: -3.20072	SlogP: 0.54057	Reactive groups: 0

Topological Properties
Globularity: 0.136087	Sterimol/B1: 3.27084	Sterimol/B2: 3.34407	Sterimol/B3: 4.76125
Sterimol/B4: 5.13191	Sterimol/L: 10.2304

Surface and Volume Properties
Accessible surface: 358.444	Positive charged surface: 108.504	Negative charged surface: 249.94	Volume: 166.25
Hydrophobic surface: 206.046	Hydrophilic surface: 152.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00528646
CHEMBLOCK-ZINC01705017