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PUBCHEM-ZINC05178731

MMsINC code: MMs03220984

Type: Neutral
Formula: C₄H₉Cl₂O₄P

SMILES:

ClCCOP(OCCCl)(O)=O

InChI:

InChI=1/C4H9Cl2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.7467 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 222.992 g/mol	logS: -1.05132	SlogP: 0.5274	Reactive groups: 1

Topological Properties
Globularity: 0.0947901	Sterimol/B1: 3.37695	Sterimol/B2: 3.52099	Sterimol/B3: 4.1528
Sterimol/B4: 4.59821	Sterimol/L: 12.2732

Surface and Volume Properties
Accessible surface: 403.375	Positive charged surface: 205.72	Negative charged surface: 197.655	Volume: 165.125
Hydrophobic surface: 176.734	Hydrophilic surface: 226.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03220985
PUBCHEM-ZINC05178731