MMsINC Database Search


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

MMsINC code: MMs02829265

Type: Ionized
Formula: C₁₁H₄Cl₂NO₄-

SMILES:

ClC1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H5Cl2NO4/c12-7-8(13)10(16)14(9(7)15)6-3-1-5(2-4-6)11(17)18/h1-4H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1633 kcal/mol

Physical Properties
Molecular Weight: 285.062 g/mol	logS: -4.41446	SlogP: 0.8303	Reactive groups: 1

Topological Properties
Globularity: 1.95281e-07	Sterimol/B1: 2.09755	Sterimol/B2: 2.09891	Sterimol/B3: 2.85562
Sterimol/B4: 5.24875	Sterimol/L: 13.7434

Surface and Volume Properties
Accessible surface: 431.738	Positive charged surface: 118.948	Negative charged surface: 312.79	Volume: 215.25
Hydrophobic surface: 271.203	Hydrophilic surface: 160.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02829264
PUBCHEM-ZINC01906865