MMsINC Database Search


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MMsINC code: MMs00540758

Type: Ionized
Formula: C₁₂H₁₁F₂O₄S-

SMILES:

S(CC(=O)c1ccc(OC(F)F)cc1)CCC(=O)[O-]

InChI:

InChI=1/C12H12F2O4S/c13-12(14)18-9-3-1-8(2-4-9)10(15)7-19-6-5-11(16)17/h1-4,12H,5-7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8699 kcal/mol

Physical Properties
Molecular Weight: 289.278 g/mol	logS: -2.95413	SlogP: 1.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0139516	Sterimol/B1: 2.55303	Sterimol/B2: 2.59395	Sterimol/B3: 2.59564
Sterimol/B4: 6.07518	Sterimol/L: 17.5618

Surface and Volume Properties
Accessible surface: 495.095	Positive charged surface: 236.937	Negative charged surface: 258.157	Volume: 238.875
Hydrophobic surface: 244.634	Hydrophilic surface: 250.461

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:

MMs00540757
CHEMBLOCK-ZINC03893298