MMsINC Database Search


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MMsINC code: MMs00535802

Type: Neutral
Formula: C₁₀H₁₂F₇NO₃

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C10H12F7NO3/c1-4(2)3-5(6(19)20)18-7(21)8(11,12)9(13,14)10(15,16)17/h4-5H,3H2,1-2H3,(H,18,21)(H,19,20)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3477 kcal/mol

Physical Properties
Molecular Weight: 327.196 g/mol	logS: -3.80804	SlogP: 3.6945	Reactive groups: 1

Topological Properties
Globularity: 0.121785	Sterimol/B1: 1.98474	Sterimol/B2: 3.07547	Sterimol/B3: 4.7786
Sterimol/B4: 6.80089	Sterimol/L: 13.1146

Surface and Volume Properties
Accessible surface: 476.013	Positive charged surface: 184.62	Negative charged surface: 291.394	Volume: 231.75
Hydrophobic surface: 129.246	Hydrophilic surface: 346.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00535803
CHEMBLOCK-ZINC03086825