MMsINC Database Search


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MMsINC code: MMs02865344

Type: Ionized
Formula: C₁₂H₈F₂O₅P-

SMILES:

P(O)(O)(=O)C(F)(F)c1cc2c(cc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8243 kcal/mol

Physical Properties
Molecular Weight: 301.161 g/mol	logS: -3.55595	SlogP: 0.6716	Reactive groups: 0

Topological Properties
Globularity: 0.0663858	Sterimol/B1: 2.54112	Sterimol/B2: 3.26874	Sterimol/B3: 3.59704
Sterimol/B4: 5.8679	Sterimol/L: 14.9415

Surface and Volume Properties
Accessible surface: 448.455	Positive charged surface: 163.171	Negative charged surface: 275.936	Volume: 228.25
Hydrophobic surface: 183.182	Hydrophilic surface: 265.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02865343
PUBCHEM-ZINC02047327