MMsINC Database Search


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MMsINC code: MMs02916643

Type: Neutral
Formula: C₁₅H₁₈F₃NO₃

SMILES:

FC(F)(F)COCc1cc(ccc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C15H18F3NO3/c16-15(17,18)10-21-9-11-3-1-4-12(7-11)14(20)19-8-13-5-2-6-22-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0385 kcal/mol

Physical Properties
Molecular Weight: 317.307 g/mol	logS: -3.42522	SlogP: 3.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0322415	Sterimol/B1: 2.46647	Sterimol/B2: 3.12995	Sterimol/B3: 3.72167
Sterimol/B4: 6.43579	Sterimol/L: 18.54

Surface and Volume Properties
Accessible surface: 574.527	Positive charged surface: 340.382	Negative charged surface: 234.145	Volume: 280.625
Hydrophobic surface: 399.278	Hydrophilic surface: 175.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.