MMsINC Database Search


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MMsINC code: MMs03034724

Type: Neutral
Formula: C₁₄H₁₄F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C14H14F3NO3/c1-3-21-12(19)13(20,14(15,16)17)11-8(2)18-10-7-5-4-6-9(10)11/h4-7,18,20H,3H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4103 kcal/mol

Physical Properties
Molecular Weight: 301.264 g/mol	logS: -3.57756	SlogP: 3.52072	Reactive groups: 1

Topological Properties
Globularity: 0.125724	Sterimol/B1: 2.60054	Sterimol/B2: 4.56402	Sterimol/B3: 4.77195
Sterimol/B4: 5.70036	Sterimol/L: 13.3807

Surface and Volume Properties
Accessible surface: 483.047	Positive charged surface: 262.815	Negative charged surface: 216.139	Volume: 252.125
Hydrophobic surface: 314.8	Hydrophilic surface: 168.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.