MMsINC Database Search


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MMsINC code: MMs01231884

Type: Neutral
Formula: C₁₅H₁₈F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)CCC2CCCC2)ccc1

InChI:

InChI=1/C15H18F3NO/c16-15(17,18)12-6-3-7-13(10-12)19-14(20)9-8-11-4-1-2-5-11/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1671 kcal/mol

Physical Properties
Molecular Weight: 285.309 g/mol	logS: -5.32671	SlogP: 4.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0473455	Sterimol/B1: 2.95898	Sterimol/B2: 3.35821	Sterimol/B3: 3.63415
Sterimol/B4: 5.95511	Sterimol/L: 15.84

Surface and Volume Properties
Accessible surface: 519.252	Positive charged surface: 301.536	Negative charged surface: 217.716	Volume: 261.5
Hydrophobic surface: 376.751	Hydrophilic surface: 142.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.