MMsINC Database Search


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MMsINC code: MMs03034723

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7721 kcal/mol

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

Topological Properties
Globularity: 0.136126	Sterimol/B1: 2.53098	Sterimol/B2: 4.6922	Sterimol/B3: 4.77271
Sterimol/B4: 5.85889	Sterimol/L: 13.3854

Surface and Volume Properties
Accessible surface: 484.753	Positive charged surface: 267.136	Negative charged surface: 214.748	Volume: 251.25
Hydrophobic surface: 317.638	Hydrophilic surface: 167.115

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.