MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00087675

Type: Ionized
Formula: C₁₄H₈ClN₂O₅-

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H9ClN2O5/c15-11-6-5-8(17(21)22)7-10(11)13(18)16-12-4-2-1-3-9(12)14(19)20/h1-7H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4374 kcal/mol

Physical Properties
Molecular Weight: 319.68 g/mol	logS: -5.10924	SlogP: 1.864	Reactive groups: 0

Topological Properties
Globularity: 0.0865147	Sterimol/B1: 3.40951	Sterimol/B2: 3.59224	Sterimol/B3: 4.70041
Sterimol/B4: 5.28918	Sterimol/L: 15.0052

Surface and Volume Properties
Accessible surface: 493.823	Positive charged surface: 170.192	Negative charged surface: 323.631	Volume: 259
Hydrophobic surface: 311.344	Hydrophilic surface: 182.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00087674
ASINEX-ZINC00186580