MMsINC Database Search


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MMsINC code: MMs02352157

Type: Neutral
Formula: C₁₇H₁₇F₃O

SMILES:

FC(F)(F)C(CC(O)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H17F3O/c1-13(17(18,19)20)12-16(21,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,21H,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4022 kcal/mol

Physical Properties
Molecular Weight: 294.316 g/mol	logS: -4.6121	SlogP: 5.2424	Reactive groups: 0

Topological Properties
Globularity: 0.343254	Sterimol/B1: 2.20182	Sterimol/B2: 3.52443	Sterimol/B3: 5.57412
Sterimol/B4: 7.41716	Sterimol/L: 12.6501

Surface and Volume Properties
Accessible surface: 486.744	Positive charged surface: 228.881	Negative charged surface: 257.863	Volume: 271.5
Hydrophobic surface: 361.528	Hydrophilic surface: 125.216

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.