MMsINC Database Search


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

MMsINC code: MMs03031425

Type: Neutral
Formula: C₅H₉Cl₂O₄P

SMILES:

ClC(Cl)=COP(OCC)(OC)=O

InChI:

InChI=1/C5H9Cl2O4P/c1-3-10-12(8,9-2)11-4-5(6)7/h4H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.34322 kcal/mol

Physical Properties
Molecular Weight: 235.003 g/mol	logS: -1.99601	SlogP: 2.1092	Reactive groups: 0

Topological Properties
Globularity: 0.116188	Sterimol/B1: 2.95882	Sterimol/B2: 3.55863	Sterimol/B3: 4.19838
Sterimol/B4: 5.52421	Sterimol/L: 13.3625

Surface and Volume Properties
Accessible surface: 417.026	Positive charged surface: 194.216	Negative charged surface: 222.81	Volume: 180
Hydrophobic surface: 331.968	Hydrophilic surface: 85.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.