MMsINC Database Search


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MMsINC code: MMs01447600

Type: Neutral
Formula: C₁₇H₁₇F₂NO

SMILES:

Fc1cccc(F)c1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H17F2NO/c1-12(10-11-13-6-3-2-4-7-13)20-17(21)16-14(18)8-5-9-15(16)19/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0078 kcal/mol

Physical Properties
Molecular Weight: 289.325 g/mol	logS: -4.47932	SlogP: 3.71587	Reactive groups: 0

Topological Properties
Globularity: 0.0773823	Sterimol/B1: 2.21124	Sterimol/B2: 2.78783	Sterimol/B3: 4.0135
Sterimol/B4: 7.77606	Sterimol/L: 15.4325

Surface and Volume Properties
Accessible surface: 533.136	Positive charged surface: 288.654	Negative charged surface: 244.482	Volume: 279.25
Hydrophobic surface: 478.505	Hydrophilic surface: 54.631

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.