MMsINC Database Search


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MMsINC code: MMs03034714

Type: Neutral
Formula: C₁₃H₁₂F₃NO₃

SMILES:

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

InChI:

InChI=1/C13H12F3NO3/c1-2-20-11(18)12(19,13(14,15)16)9-7-17-10-6-4-3-5-8(9)10/h3-7,17,19H,2H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6574 kcal/mol

Physical Properties
Molecular Weight: 287.237 g/mol	logS: -3.26417	SlogP: 3.2123	Reactive groups: 1

Topological Properties
Globularity: 0.14404	Sterimol/B1: 2.58642	Sterimol/B2: 3.97643	Sterimol/B3: 4.89065
Sterimol/B4: 5.22101	Sterimol/L: 13.3821

Surface and Volume Properties
Accessible surface: 464.579	Positive charged surface: 246.686	Negative charged surface: 215.668	Volume: 234.75
Hydrophobic surface: 264.522	Hydrophilic surface: 200.057

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.