MMsINC Database Search


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MMsINC code: MMs02270922

Type: Neutral
Formula: C₁₂H₁₁F₇O₂

SMILES:

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

InChI:

InChI=1/C12H11F7O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5178 kcal/mol

Physical Properties
Molecular Weight: 320.204 g/mol	logS: -3.81786	SlogP: 4.2862	Reactive groups: 0

Topological Properties
Globularity: 0.170429	Sterimol/B1: 2.46465	Sterimol/B2: 2.51096	Sterimol/B3: 4.53648
Sterimol/B4: 4.79743	Sterimol/L: 12.9371

Surface and Volume Properties
Accessible surface: 424.09	Positive charged surface: 142.715	Negative charged surface: 281.375	Volume: 227.5
Hydrophobic surface: 200.268	Hydrophilic surface: 223.822

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.