MMsINC Database Search


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MMsINC code: MMs03882979

Type: Neutral
Formula: C₁₄H₁₃F₄NO₂

SMILES:

FC(F)(F)C(CC(OCCF)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H13F4NO2/c15-5-6-21-13(20)7-11(14(16,17)18)10-8-19-12-4-2-1-3-9(10)12/h1-4,8,11,19H,5-7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3993 kcal/mol

Physical Properties
Molecular Weight: 303.255 g/mol	logS: -3.28114	SlogP: 4.1365	Reactive groups: 1

Topological Properties
Globularity: 0.203197	Sterimol/B1: 2.43789	Sterimol/B2: 2.8197	Sterimol/B3: 5.74115
Sterimol/B4: 7.41282	Sterimol/L: 12.9627

Surface and Volume Properties
Accessible surface: 498.456	Positive charged surface: 263.982	Negative charged surface: 233.122	Volume: 251.25
Hydrophobic surface: 307.784	Hydrophilic surface: 190.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.