MMsINC Database Search


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MMsINC code: MMs02264592

Type: Neutral
Formula: C₁₁H₉F₆NO₃

SMILES:

FC(F)(F)C(O)(Cc1cc(nc(c1)C)C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H9F6NO3/c1-5-2-6(3-7(18-5)8(19)20)4-9(21,10(12,13)14)11(15,16)17/h2-3,21H,4H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9972 kcal/mol

Physical Properties
Molecular Weight: 317.185 g/mol	logS: -2.56092	SlogP: 3.32619	Reactive groups: 0

Topological Properties
Globularity: 0.103847	Sterimol/B1: 2.20587	Sterimol/B2: 3.35938	Sterimol/B3: 3.42503
Sterimol/B4: 7.6581	Sterimol/L: 11.9947

Surface and Volume Properties
Accessible surface: 443.229	Positive charged surface: 182.026	Negative charged surface: 261.203	Volume: 223.375
Hydrophobic surface: 148.908	Hydrophilic surface: 294.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02264593
NCID-ZINC01614795