MMsINC Database Search


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

ENAMINE-ZINC03886214

MMsINC code: MMs01527739

Type: Ionized
Formula: C₇H₂Cl₂IO₂-

SMILES:

Ic1c(cc(Cl)cc1Cl)C(=O)[O-]

InChI:

InChI=1/C7H3Cl2IO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.443 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 315.901 g/mol	logS: -4.07483	SlogP: 1.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0477427	Sterimol/B1: 2.90153	Sterimol/B2: 2.91319	Sterimol/B3: 3.37252
Sterimol/B4: 6.53995	Sterimol/L: 9.25021

Surface and Volume Properties
Accessible surface: 365.082	Positive charged surface: 55.6466	Negative charged surface: 309.435	Volume: 176.125
Hydrophobic surface: 287.228	Hydrophilic surface: 77.854

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

search links for this molecule:

Parent related molecule:

MMs01527738
ENAMINE-ZINC03886214