MMsINC Database Search


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MMsINC code: MMs02270960

Type: Neutral
Formula: C₁₃H₁₃F₇O₂

SMILES:

Fc1ccc(cc1)C(O)C(C(O)(C(F)(F)F)C(F)(F)F)CC

InChI:

InChI=1/C13H13F7O2/c1-2-9(10(21)7-3-5-8(14)6-4-7)11(22,12(15,16)17)13(18,19)20/h3-6,9-10,21-22H,2H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.053 kcal/mol

Physical Properties
Molecular Weight: 334.231 g/mol	logS: -4.33308	SlogP: 4.6763	Reactive groups: 0

Topological Properties
Globularity: 0.208061	Sterimol/B1: 2.46792	Sterimol/B2: 2.53571	Sterimol/B3: 4.90096
Sterimol/B4: 6.47047	Sterimol/L: 12.4877

Surface and Volume Properties
Accessible surface: 442.558	Positive charged surface: 168.769	Negative charged surface: 273.789	Volume: 242.875
Hydrophobic surface: 237.182	Hydrophilic surface: 205.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.